1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one

C37H38N6O2 — CID 170705082

About 1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one

1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one (PubChem CID 170705082) has the molecular formula C37H38N6O2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one
• PubChem CID: 170705082
• Molecular Formula: C37H38N6O2
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.31
• IUPAC Name: 1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one
• SMILES: [H]/N=C(\c1ccc(-c2ncccc2N2CCCC2=O)cc1)c1cc(-c2ccc3c(c2)CCC(N2C4COCC2C4)CC3)cnc1N
• InChI: InChI=1S/C37H38N6O2/c38-35(24-6-8-25(9-7-24)36-33(3-1-15-40-36)42-16-2-4-34(42)44)32-18-28(20-41-37(32)39)27-10-5-23-11-13-29(14-12-26(23)17-27)43-30-19-31(43)22-45-21-30/h1,3,5-10,15,17-18,20,29-31,38H,2,4,11-14,16,19,21-22H2,(H2,39,41)/b38-35+
• InChIKey: YKDQTJOKAFAELG-OBEQGSJMSA-N
• XLogP: 5.66
• TPSA: 108.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one (CID 170705082) is 1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one is [H]/N=C(\c1ccc(-c2ncccc2N2CCCC2=O)cc1)c1cc(-c2ccc3c(c2)CCC(N2C4COCC2C4)CC3)cnc1N.

What is the InChIKey of 1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one?

The InChIKey is YKDQTJOKAFAELG-OBEQGSJMSA-N. The full InChI is InChI=1S/C37H38N6O2/c38-35(24-6-8-25(9-7-24)36-33(3-1-15-40-36)42-16-2-4-34(42)44)32-18-28(20-41-37(32)39)27-10-5-23-11-13-29(14-12-26(23)17-27)43-30-19-31(43)22-45-21-30/h1,3,5-10,15,17-18,20,29-31,38H,2,4,11-14,16,19,21-22H2,(H2,39,41)/b38-35+.

What are the key properties of 1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one?

1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one has a molecular weight of 598.75 g/mol, XLogP of 5.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[2-amino-5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]pyridine-3-carboximidoyl]phenyl]-3-pyridinyl]pyrrolidin-2-one is sourced from PubChem (CID 170705082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).