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

C29H28N2O3 — CID 26478735

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

(1S,2S,10S,11S,12R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (PubChem CID 26478735) has the molecular formula C29H28N2O3 and a molecular weight of 452.55 g/mol. Its IUPAC name is (1S,2S,10S,11S,12R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,10S,11S,12R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• PubChem CID: 26478735
• Molecular Formula: C29H28N2O3
• Molecular Weight: 452.55 g/mol
• Exact Mass: 452.21
• IUPAC Name: (1S,2S,10S,11S,12R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2
• InChI: InChI=1S/C29H28N2O3/c32-29(30-21-9-11-24-25(16-21)34-13-12-33-24)20-8-10-23-22(15-20)26-18-6-7-19(14-18)27(26)28(31-23)17-4-2-1-3-5-17/h1-5,8-11,15-16,18-19,26-28,31H,6-7,12-14H2,(H,30,32)/t18-,19+,26+,27-,28+/m0/s1
• InChIKey: FUOXJMCDOJWLNF-XASIYUQDSA-N
• XLogP: 6.01
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.55
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (1S,2S,10S,11S,12R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide (CID 26478735) is (1S,2S,10S,11S,12R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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,2S,10S,11S,12R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide?

The canonical SMILES for (1S,2S,10S,11S,12R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccc2c(c1)[C@H]1[C@H]3CC[C@H](C3)[C@@H]1[C@@H](c1ccccc1)N2.

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

The InChIKey is FUOXJMCDOJWLNF-XASIYUQDSA-N. The full InChI is InChI=1S/C29H28N2O3/c32-29(30-21-9-11-24-25(16-21)34-13-12-33-24)20-8-10-23-22(15-20)26-18-6-7-19(14-18)27(26)28(31-23)17-4-2-1-3-5-17/h1-5,8-11,15-16,18-19,26-28,31H,6-7,12-14H2,(H,30,32)/t18-,19+,26+,27-,28+/m0/s1.

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

(1S,2S,10S,11S,12R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-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 6.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,10S,11S,12R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-phenyl-9-azatetracyclo[10.2.1.02,11.03,8]pentadeca-3(8),4,6-triene-5-carboxamide is sourced from PubChem (CID 26478735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).