7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

C30H34N2O — CID 145187072

About 7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline

7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (PubChem CID 145187072) has the molecular formula C30H34N2O and a molecular weight of 438.62 g/mol. Its IUPAC name is 7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.

Molecular Properties

• Compound Name: 7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• PubChem CID: 145187072
• Molecular Formula: C30H34N2O
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.27
• IUPAC Name: 7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
• SMILES: CC12CC=C3C=C4CCC(N5CC5)CC45CC[C@]3(O5)C1CCC2c1ccc2ccncc2c1
• InChI: InChI=1S/C30H34N2O/c1-28-10-8-24-17-23-4-5-25(32-14-15-32)18-29(23)11-12-30(24,33-29)27(28)7-6-26(28)21-3-2-20-9-13-31-19-22(20)16-21/h2-3,8-9,13,16-17,19,25-27H,4-7,10-12,14-15,18H2,1H3/t25?,26?,27?,28?,29?,30-/m1/s1
• InChIKey: PDDXOYMKGXUQCU-PSMDWCOKSA-N
• XLogP: 6.16
• TPSA: 25.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

The IUPAC name of 7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline (CID 145187072) is 7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline.

What is the SMILES notation for 7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

The canonical SMILES for 7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is CC12CC=C3C=C4CCC(N5CC5)CC45CC[C@]3(O5)C1CCC2c1ccc2ccncc2c1.

What is the InChIKey of 7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

The InChIKey is PDDXOYMKGXUQCU-PSMDWCOKSA-N. The full InChI is InChI=1S/C30H34N2O/c1-28-10-8-24-17-23-4-5-25(32-14-15-32)18-29(23)11-12-30(24,33-29)27(28)7-6-26(28)21-3-2-20-9-13-31-19-22(20)16-21/h2-3,8-9,13,16-17,19,25-27H,4-7,10-12,14-15,18H2,1H3/t25?,26?,27?,28?,29?,30-/m1/s1.

What are the key properties of 7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline?

7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline has a molecular weight of 438.62 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1S)-14-(aziridin-1-yl)-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline is sourced from PubChem (CID 145187072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).