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

C29H28N2O3 — CID 124724496

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

(1S,2R,10R,11R,12S)-N-(1,3-benzodioxol-5-ylmethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 124724496) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is (1S,2R,10R,11R,12S)-N-(1,3-benzodioxol-5-ylmethyl)-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,10R,11R,12S)-N-(1,3-benzodioxol-5-ylmethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 124724496
• Molecular Formula: C29H28N2O3
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.21
• IUPAC Name: (1S,2R,10R,11R,12S)-N-(1,3-benzodioxol-5-ylmethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: O=C(NCc1ccc2c(c1)OCO2)c1ccc2c(c1)[C@@H]1[C@H]3CC[C@@H](C3)[C@H]1[C@H](c1ccccc1)N2
• InChI: InChI=1S/C29H28N2O3/c32-29(30-15-17-6-11-24-25(12-17)34-16-33-24)21-9-10-23-22(14-21)26-19-7-8-20(13-19)27(26)28(31-23)18-4-2-1-3-5-18/h1-6,9-12,14,19-20,26-28,31H,7-8,13,15-16H2,(H,30,32)/t19-,20-,26-,27+,28-/m0/s1
• InChIKey: ZGXAJTSWRODLIW-OTSSDEFXSA-N
• XLogP: 5.64
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (1S,2R,10R,11R,12S)-N-(1,3-benzodioxol-5-ylmethyl)-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,10R,11R,12S)-N-(1,3-benzodioxol-5-ylmethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 124724496) is (1S,2R,10R,11R,12S)-N-(1,3-benzodioxol-5-ylmethyl)-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,10R,11R,12S)-N-(1,3-benzodioxol-5-ylmethyl)-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,10R,11R,12S)-N-(1,3-benzodioxol-5-ylmethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(NCc1ccc2c(c1)OCO2)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,10R,11R,12S)-N-(1,3-benzodioxol-5-ylmethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The InChIKey is ZGXAJTSWRODLIW-OTSSDEFXSA-N. The full InChI is InChI=1S/C29H28N2O3/c32-29(30-15-17-6-11-24-25(12-17)34-16-33-24)21-9-10-23-22(14-21)26-19-7-8-20(13-19)27(26)28(31-23)18-4-2-1-3-5-18/h1-6,9-12,14,19-20,26-28,31H,7-8,13,15-16H2,(H,30,32)/t19-,20-,26-,27+,28-/m0/s1.

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

(1S,2R,10R,11R,12S)-N-(1,3-benzodioxol-5-ylmethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide has a molecular weight of 452.55 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,10R,11R,12S)-N-(1,3-benzodioxol-5-ylmethyl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 124724496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).