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

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

(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 129445530) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	129445530
Molecular Formula	C27H27N3O4
Molecular Weight	457.53 g/mol
Exact Mass	457.20
IUPAC Name	(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	COc1ccccc1CNC(=O)[C@H]1[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@@]23C=C[C@H]1O3
InChI	InChI=1S/C27H27N3O4/c1-33-21-9-5-2-6-18(21)15-29-25(31)23-22-10-12-27(34-22)16-30(26(32)24(23)27)13-11-17-14-28-20-8-4-3-7-19(17)20/h2-10,12,14,22-24,28H,11,13,15-16H2,1H3,(H,29,31)/t22-,23-,24+,27+/m1/s1
InChIKey	LWWGFURJWFMOSA-INADMSBESA-N
XLogP	2.82
TPSA	83.66 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.53
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 129445530) is (1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

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

The canonical SMILES for (1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is COc1ccccc1CNC(=O)[C@H]1[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@@]23C=C[C@H]1O3.

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

The InChIKey is LWWGFURJWFMOSA-INADMSBESA-N. The full InChI is InChI=1S/C27H27N3O4/c1-33-21-9-5-2-6-18(21)15-29-25(31)23-22-10-12-27(34-22)16-30(26(32)24(23)27)13-11-17-14-28-20-8-4-3-7-19(17)20/h2-10,12,14,22-24,28H,11,13,15-16H2,1H3,(H,29,31)/t22-,23-,24+,27+/m1/s1.

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

(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-[(2-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 129445530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).