(10R,15S)-12-(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-(4-oxo-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-phenoxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

C66H75N11O6 — CID 158843488

About (10R,15S)-12-(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-(4-oxo-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-phenoxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one

(10R,15S)-12-(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-(4-oxo-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-phenoxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (PubChem CID 158843488) has the molecular formula C66H75N11O6 and a molecular weight of 1118.40 g/mol. Its IUPAC name is (10R,15S)-12-(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-(4-oxo-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-phenoxypropyl)-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-(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-(4-oxo-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-phenoxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
• PubChem CID: 158843488
• Molecular Formula: C66H75N11O6
• Molecular Weight: 1118.40 g/mol
• Exact Mass: 1117.59
• IUPAC Name: (10R,15S)-12-(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-(4-oxo-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-phenoxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one
• SMILES: O=C1CN2c3c(cccc3[C@@H]3CN(CCCC(=O)c4ccncc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCC(O)c4ccncc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccccc4)CC[C@@H]32)N1
• InChI: InChI=1S/C22H26N4O2.C22H24N4O2.C22H25N3O2/c2*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;26-21-15-25-20-10-12-24(11-5-13-27-16-6-2-1-3-7-16)14-18(20)17-8-4-9-19(23-21)22(17)25/h1,3-4,6-7,9-10,17,19-20,27H,2,5,8,11-14H2,(H,24,28);1,3-4,6-7,9-10,17,19H,2,5,8,11-14H2,(H,24,28);1-4,6-9,18,20H,5,10-15H2,(H,23,26)/t17-,19-,20?;17-,19-;18-,20-/m000/s1
• InChIKey: IYNQJEUAYYFWEY-GYZFQVPASA-N
• XLogP: 8.29
• TPSA: 179.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.40
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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-(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-(4-oxo-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-phenoxypropyl)-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-(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-(4-oxo-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-phenoxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one (CID 158843488) is (10R,15S)-12-(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-(4-oxo-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-phenoxypropyl)-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-(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-(4-oxo-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-phenoxypropyl)-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-(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-(4-oxo-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-phenoxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is O=C1CN2c3c(cccc3[C@@H]3CN(CCCC(=O)c4ccncc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCC(O)c4ccncc4)CC[C@@H]32)N1.O=C1CN2c3c(cccc3[C@@H]3CN(CCCOc4ccccc4)CC[C@@H]32)N1.

What is the InChIKey of (10R,15S)-12-(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-(4-oxo-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-phenoxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

The InChIKey is IYNQJEUAYYFWEY-GYZFQVPASA-N. The full InChI is InChI=1S/C22H26N4O2.C22H24N4O2.C22H25N3O2/c2*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;26-21-15-25-20-10-12-24(11-5-13-27-16-6-2-1-3-7-16)14-18(20)17-8-4-9-19(23-21)22(17)25/h1,3-4,6-7,9-10,17,19-20,27H,2,5,8,11-14H2,(H,24,28);1,3-4,6-7,9-10,17,19H,2,5,8,11-14H2,(H,24,28);1-4,6-9,18,20H,5,10-15H2,(H,23,26)/t17-,19-,20?;17-,19-;18-,20-/m000/s1.

What are the key properties of (10R,15S)-12-(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-(4-oxo-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-phenoxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one?

(10R,15S)-12-(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-(4-oxo-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-phenoxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one has a molecular weight of 1118.40 g/mol, XLogP of 8.29, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (10R,15S)-12-(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-(4-oxo-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-phenoxypropyl)-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-trien-3-one is sourced from PubChem (CID 158843488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).