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

C24H27N3O3 — CID 8016591

IUPAC(1R,5R,6S,7S)-3-cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C=C[C@@]3(CN(C4CCCC4)C(=O)[C@H]13)O2
InChIInChI=1S/C24H27N3O3/c28-22(25-12-10-15-13-26-18-8-4-3-7-17(15)18)20-19-9-11-24(30-19)14-27(23(29)21(20)24)16-5-1-2-6-16/h3-4,7-9,11,13,16,19-21,26H,1-2,5-6,10,12,14H2,(H,25,28)/t19-,20+,21-,24-/m0/s1
InChIKeyJMQHDPGEFRNBMV-XARGGIHNSA-N
MW405.50 g/mol
LogP2.55
Rot. Bonds5

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

(1R,5R,6S,7S)-3-cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 8016591) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (1R,5R,6S,7S)-3-cyclopentyl-N-[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(1R,5R,6S,7S)-3-cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID8016591
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(1R,5R,6S,7S)-3-cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C=C[C@@]3(CN(C4CCCC4)C(=O)[C@H]13)O2
InChIInChI=1S/C24H27N3O3/c28-22(25-12-10-15-13-26-18-8-4-3-7-17(15)18)20-19-9-11-24(30-19)14-27(23(29)21(20)24)16-5-1-2-6-16/h3-4,7-9,11,13,16,19-21,26H,1-2,5-6,10,12,14H2,(H,25,28)/t19-,20+,21-,24-/m0/s1
InChIKeyJMQHDPGEFRNBMV-XARGGIHNSA-N
XLogP2.55
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R,6R,7R)-N,3-bis[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92845985
(1S,5R,6R,7S)-N,3-bis[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139755
(1S,5S,6S,7R)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 51551847
(1S,5R,6R,7R)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504189
(1R,5S,6R,7R)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139685
(1R,5S,6R,7R)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129382449
(1R,5S,6S,7R)-3-(4-chlorophenyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129431183
(1S,5S,6S,7S)-3-(furan-2-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 22489506
(1S,5R,6S,7R)-N-[2-(1H-indol-3-yl)ethyl]-3-(4-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 92504176
(1R,5R,6R,7R)-3-(1,3-benzodioxol-5-yl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129445572
(1R,7S)-N-[2-(1H-indol-3-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 110210925
(1R,5S,6S,7R)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98207606

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7S)-3-cyclopentyl-N-[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 (1R,5R,6S,7S)-3-cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 8016591) is (1R,5R,6S,7S)-3-cyclopentyl-N-[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 (1R,5R,6S,7S)-3-cyclopentyl-N-[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 (1R,5R,6S,7S)-3-cyclopentyl-N-[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(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C=C[C@@]3(CN(C4CCCC4)C(=O)[C@H]13)O2.
What is the InChIKey of (1R,5R,6S,7S)-3-cyclopentyl-N-[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 JMQHDPGEFRNBMV-XARGGIHNSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-22(25-12-10-15-13-26-18-8-4-3-7-17(15)18)20-19-9-11-24(30-19)14-27(23(29)21(20)24)16-5-1-2-6-16/h3-4,7-9,11,13,16,19-21,26H,1-2,5-6,10,12,14H2,(H,25,28)/t19-,20+,21-,24-/m0/s1.
What are the key properties of (1R,5R,6S,7S)-3-cyclopentyl-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1R,5R,6S,7S)-3-cyclopentyl-N-[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 405.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7S)-3-cyclopentyl-N-[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 8016591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).