(1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

About (1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

(1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 131664557) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	131664557
Molecular Formula	C27H25N3O5
Molecular Weight	471.51 g/mol
Exact Mass	471.18
IUPAC Name	(1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	O=C(NCc1ccc2c(c1)OCO2)C1C2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@@H]1O3
InChI	InChI=1S/C27H25N3O5/c31-25(29-12-16-5-6-20-22(11-16)34-15-33-20)23-21-7-9-27(35-21)14-30(26(32)24(23)27)10-8-17-13-28-19-4-2-1-3-18(17)19/h1-7,9,11,13,21,23-24,28H,8,10,12,14-15H2,(H,29,31)/t21-,23?,24?,27+/m0/s1
InChIKey	XOIDTMNRQYNEIR-SYHKMQPHSA-N
XLogP	2.54
TPSA	92.89 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.51
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 131664557) is (1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

What is the SMILES notation for (1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The canonical SMILES for (1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1C2C(=O)N(CCc3c[nH]c4ccccc34)C[C@]23C=C[C@@H]1O3.

What is the InChIKey of (1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The InChIKey is XOIDTMNRQYNEIR-SYHKMQPHSA-N. The full InChI is InChI=1S/C27H25N3O5/c31-25(29-12-16-5-6-20-22(11-16)34-15-33-20)23-21-7-9-27(35-21)14-30(26(32)24(23)27)10-8-17-13-28-19-4-2-1-3-18(17)19/h1-7,9,11,13,21,23-24,28H,8,10,12,14-15H2,(H,29,31)/t21-,23?,24?,27+/m0/s1.

What are the key properties of (1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

(1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,7S)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 131664557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).