(1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

C32H33N3O3 — CID 126259864

About (1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide

(1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 126259864) has the molecular formula C32H33N3O3 and a molecular weight of 507.63 g/mol. Its IUPAC name is (1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

• Compound Name: (1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 126259864
• Molecular Formula: C32H33N3O3
• Molecular Weight: 507.63 g/mol
• Exact Mass: 507.25
• IUPAC Name: (1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2
• InChI: InChI=1S/C32H33N3O3/c36-31(34-26-9-5-4-8-24(26)32(37)35-14-16-38-17-15-35)23-12-13-27-25(19-23)28-21-10-11-22(18-21)29(28)30(33-27)20-6-2-1-3-7-20/h1-9,12-13,19,21-22,28-30,33H,10-11,14-18H2,(H,34,36)/t21-,22-,28-,29+,30+/m0/s1
• InChIKey: VAFZONVNTWPGIH-YBYSYWPNSA-N
• XLogP: 5.71
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The IUPAC name of (1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 126259864) is (1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

What is the SMILES notation for (1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The canonical SMILES for (1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@@H](c1ccccc1)N2.

What is the InChIKey of (1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The InChIKey is VAFZONVNTWPGIH-YBYSYWPNSA-N. The full InChI is InChI=1S/C32H33N3O3/c36-31(34-26-9-5-4-8-24(26)32(37)35-14-16-38-17-15-35)23-12-13-27-25(19-23)28-21-10-11-22(18-21)29(28)30(33-27)20-6-2-1-3-7-20/h1-9,12-13,19,21-22,28-30,33H,10-11,14-18H2,(H,34,36)/t21-,22-,28-,29+,30+/m0/s1.

What are the key properties of (1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

(1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 507.63 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10S,11R,12S)-N-[2-(morpholine-4-carbonyl)phenyl]-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 126259864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).