(1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

C32H43N7O2 — CID 174332489

About (1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine

(1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (PubChem CID 174332489) has the molecular formula C32H43N7O2 and a molecular weight of 557.74 g/mol. Its IUPAC name is (1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.

Molecular Properties

• Compound Name: (1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
• PubChem CID: 174332489
• Molecular Formula: C32H43N7O2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.35
• IUPAC Name: (1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine
• SMILES: C=C(/C=C\C(=C/C)Nc1ncc2c(n1)N(c1cccc(C3(NC)CC3)n1)[C@@H]1CC(C)(C)OC[C@]21C)N1CCOCC1
• InChI: InChI=1S/C32H43N7O2/c1-7-23(12-11-22(2)38-15-17-40-18-16-38)35-29-34-20-24-28(37-29)39(26-19-30(3,4)41-21-31(24,26)5)27-10-8-9-25(36-27)32(33-6)13-14-32/h7-12,20,26,33H,2,13-19,21H2,1,3-6H3,(H,34,35,37)/b12-11-,23-7+/t26-,31-/m1/s1
• InChIKey: PHRJFIHPCFFPCF-GDZCVOMQSA-N
• XLogP: 4.77
• TPSA: 87.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

The IUPAC name of (1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine (CID 174332489) is (1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine.

What is the SMILES notation for (1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

The canonical SMILES for (1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is C=C(/C=C\C(=C/C)Nc1ncc2c(n1)N(c1cccc(C3(NC)CC3)n1)[C@@H]1CC(C)(C)OC[C@]21C)N1CCOCC1.

What is the InChIKey of (1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

The InChIKey is PHRJFIHPCFFPCF-GDZCVOMQSA-N. The full InChI is InChI=1S/C32H43N7O2/c1-7-23(12-11-22(2)38-15-17-40-18-16-38)35-29-34-20-24-28(37-29)39(26-19-30(3,4)41-21-31(24,26)5)27-10-8-9-25(36-27)32(33-6)13-14-32/h7-12,20,26,33H,2,13-19,21H2,1,3-6H3,(H,34,35,37)/b12-11-,23-7+/t26-,31-/m1/s1.

What are the key properties of (1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine?

(1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine has a molecular weight of 557.74 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-1,11,11-trimethyl-8-[6-[1-(methylamino)cyclopropyl]-2-pyridinyl]-N-[(2E,4Z)-6-morpholin-4-ylhepta-2,4,6-trien-3-yl]-12-oxa-4,6,8-triazatricyclo[7.4.0.02,7]trideca-2,4,6-trien-5-amine is sourced from PubChem (CID 174332489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).