[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone

C28H30N4O — CID 58375146

About [(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone

[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone (PubChem CID 58375146) has the molecular formula C28H30N4O and a molecular weight of 438.58 g/mol. Its IUPAC name is [(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone.

Molecular Properties

• Compound Name: [(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone
• PubChem CID: 58375146
• Molecular Formula: C28H30N4O
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.24
• IUPAC Name: [(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone
• SMILES: CC1(C)[C@H]2Cc3cc4[nH]c(C5CC5)nc4cc3[C@]1(C)CCN2C(=O)c1ccc2c(c1)CC=N2
• InChI: InChI=1S/C28H30N4O/c1-27(2)24-14-19-13-22-23(31-25(30-22)16-4-5-16)15-20(19)28(27,3)9-11-32(24)26(33)18-6-7-21-17(12-18)8-10-29-21/h6-7,10,12-13,15-16,24H,4-5,8-9,11,14H2,1-3H3,(H,30,31)/t24-,28+/m1/s1
• InChIKey: ZVMZNDISCKPTJA-YWEHKCAJSA-N
• XLogP: 5.45
• TPSA: 61.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone?

The IUPAC name of [(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone (CID 58375146) is [(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone.

What is the SMILES notation for [(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone?

The canonical SMILES for [(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone is CC1(C)[C@H]2Cc3cc4[nH]c(C5CC5)nc4cc3[C@]1(C)CCN2C(=O)c1ccc2c(c1)CC=N2.

What is the InChIKey of [(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone?

The InChIKey is ZVMZNDISCKPTJA-YWEHKCAJSA-N. The full InChI is InChI=1S/C28H30N4O/c1-27(2)24-14-19-13-22-23(31-25(30-22)16-4-5-16)15-20(19)28(27,3)9-11-32(24)26(33)18-6-7-21-17(12-18)8-10-29-21/h6-7,10,12-13,15-16,24H,4-5,8-9,11,14H2,1-3H3,(H,30,31)/t24-,28+/m1/s1.

What are the key properties of [(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone?

[(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone has a molecular weight of 438.58 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,12R)-6-cyclopropyl-1,16,16-trimethyl-5,7,13-triazatetracyclo[10.3.1.02,10.04,8]hexadeca-2,4(8),5,9-tetraen-13-yl]-(3H-indol-5-yl)methanone is sourced from PubChem (CID 58375146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).