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

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

(1S,5S,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 99885276) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is (1S,5S,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

Molecular Properties

Compound Name	(1S,5S,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID	99885276
Molecular Formula	C25H24N4O3
Molecular Weight	428.49 g/mol
Exact Mass	428.18
IUPAC Name	(1S,5S,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILES	O=C(NCc1ccccn1)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2
InChI	InChI=1S/C25H24N4O3/c30-23(28-14-17-5-3-4-11-26-17)21-20-8-10-25(32-20)15-29(24(31)22(21)25)12-9-16-13-27-19-7-2-1-6-18(16)19/h1-8,10-11,13,20-22,27H,9,12,14-15H2,(H,28,30)/t20-,21-,22+,25+/m0/s1
InChIKey	RQLZILOXHMFMSJ-VRIJDZSUSA-N
XLogP	2.20
TPSA	87.32 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	6
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	2.20
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 (1S,5S,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?

The IUPAC name of (1S,5S,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 99885276) is (1S,5S,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide.

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

The canonical SMILES for (1S,5S,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is O=C(NCc1ccccn1)[C@H]1[C@@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@@H]13)O2.

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

The InChIKey is RQLZILOXHMFMSJ-VRIJDZSUSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-23(28-14-17-5-3-4-11-26-17)21-20-8-10-25(32-20)15-29(24(31)22(21)25)12-9-16-13-27-19-7-2-1-6-18(16)19/h1-8,10-11,13,20-22,27H,9,12,14-15H2,(H,28,30)/t20-,21-,22+,25+/m0/s1.

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

(1S,5S,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,5S,6R,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-(pyridin-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 99885276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).