(10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C112H133N19O10 — CID 159191917

About (10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

(10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 159191917) has the molecular formula C112H133N19O10 and a molecular weight of 1905.42 g/mol. Its IUPAC name is (10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

Molecular Properties

• Compound Name: (10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
• PubChem CID: 159191917
• Molecular Formula: C112H133N19O10
• Molecular Weight: 1905.42 g/mol
• Exact Mass: 1904.05
• IUPAC Name: (10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
• SMILES: CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCC[C@@H](O)c3ccncc3)CC[C@@H]12.CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCC[C@H](O)c3ccncc3)CC[C@@H]12.O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccncc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCC[C@@H](O)c4ccccc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCC[C@H](O)c4ccncc4)CC[C@@H]32)N1
• InChI: InChI=1S/2C23H28N4O2.C23H27N3O2.C22H26N4O2.C21H24N4O2/c2*1-25-20-5-2-4-17-18-14-26(12-3-6-21(28)16-7-10-24-11-8-16)13-9-19(18)27(23(17)20)15-22(25)29;27-21(16-6-2-1-3-7-16)10-5-12-25-13-11-20-18(14-25)17-8-4-9-19-23(17)26(20)15-22(28)24-19;27-20(15-6-9-23-10-7-15)5-2-11-25-12-8-19-17(13-25)16-3-1-4-18-22(16)26(19)14-21(28)24-18;26-20-14-25-19-7-11-24(10-2-12-27-15-5-8-22-9-6-15)13-17(19)16-3-1-4-18(23-20)21(16)25/h2*2,4-5,7-8,10-11,18-19,21,28H,3,6,9,12-15H2,1H3;1-4,6-9,18,20-21,27H,5,10-15H2,(H,24,28);1,3-4,6-7,9-10,17,19-20,27H,2,5,8,11-14H2,(H,24,28);1,3-6,8-9,17,19H,2,7,10-14H2,(H,23,26)/t18-,19-,21+;18-,19-,21-;18-,20-,21+;17-,19-,20-;17-,19-/m00000/s1
• InChIKey: KOEPKHHSFABGJC-DVVDZMPKSA-N
• XLogP: 13.24
• TPSA: 302.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 25
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1905.42
LogP ≤ 5	13.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

The IUPAC name of (10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 159191917) is (10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one.

What is the SMILES notation for (10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

The canonical SMILES for (10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCC[C@@H](O)c3ccncc3)CC[C@@H]12.CN1C(=O)CN2c3c(cccc31)[C@@H]1CN(CCC[C@H](O)c3ccncc3)CC[C@@H]12.O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccncc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCC[C@@H](O)c4ccccc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCC[C@H](O)c4ccncc4)CC[C@@H]32)N1.

What is the InChIKey of (10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

The InChIKey is KOEPKHHSFABGJC-DVVDZMPKSA-N. The full InChI is InChI=1S/2C23H28N4O2.C23H27N3O2.C22H26N4O2.C21H24N4O2/c2*1-25-20-5-2-4-17-18-14-26(12-3-6-21(28)16-7-10-24-11-8-16)13-9-19(18)27(23(17)20)15-22(25)29;27-21(16-6-2-1-3-7-16)10-5-12-25-13-11-20-18(14-25)17-8-4-9-19-23(17)26(20)15-22(28)24-19;27-20(15-6-9-23-10-7-15)5-2-11-25-12-8-19-17(13-25)16-3-1-4-18-22(16)26(19)14-21(28)24-18;26-20-14-25-19-7-11-24(10-2-12-27-15-5-8-22-9-6-15)13-17(19)16-3-1-4-18(23-20)21(16)25/h2*2,4-5,7-8,10-11,18-19,21,28H,3,6,9,12-15H2,1H3;1-4,6-9,18,20-21,27H,5,10-15H2,(H,24,28);1,3-4,6-7,9-10,17,19-20,27H,2,5,8,11-14H2,(H,24,28);1,3-6,8-9,17,19H,2,7,10-14H2,(H,23,26)/t18-,19-,21+;18-,19-,21-;18-,20-,21+;17-,19-,20-;17-,19-/m00000/s1.

What are the key properties of (10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

(10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 1905.42 g/mol, XLogP of 13.24, 25 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,15S)-12-[(4R)-4-hydroxy-4-phenylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4R)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-[(4S)-4-hydroxy-4-pyridin-4-ylbutyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one;(10R,15S)-12-(3-pyridin-4-yloxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 159191917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).