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

C29H31N3O3 — CID 98139677

IUPAC(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C29H31N3O3/c1-19(11-12-20-7-3-2-4-8-20)31-27(33)25-24-13-15-29(35-24)18-32(28(34)26(25)29)16-14-21-17-30-23-10-6-5-9-22(21)23/h2-10,13,15,17,19,24-26,30H,11-12,14,16,18H2,1H3,(H,31,33)/t19-,24+,25+,26-,29-/m0/s1
InChIKeyXDVDTNLLGKCZCX-CZMJJLGFSA-N
MW469.59 g/mol
LogP3.63
Rot. Bonds8

About (1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-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]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (PubChem CID 98139677) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is (1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-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]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID98139677
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name(1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)[C@H]1[C@H]2C(=O)N(CCc3c[nH]c4ccccc34)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C29H31N3O3/c1-19(11-12-20-7-3-2-4-8-20)31-27(33)25-24-13-15-29(35-24)18-32(28(34)26(25)29)16-14-21-17-30-23-10-6-5-9-22(21)23/h2-10,13,15,17,19,24-26,30H,11-12,14,16,18H2,1H3,(H,31,33)/t19-,24+,25+,26-,29-/m0/s1
InChIKeyXDVDTNLLGKCZCX-CZMJJLGFSA-N
XLogP3.63
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-N-(3-methylbutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 98139783
(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,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99980710
(1S,5R,6S,7S)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309280
(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)-N-[(2-chlorophenyl)methyl]-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 176532537
(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
(1R,5R,6S,7R)-N-(2-chlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129445509
(1S,5S,6R,7S)-N-(2-chlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 99885238
(1S,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 8016781
(1R,5S,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-N-(3-methoxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 129445591

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-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]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide (CID 98139677) is (1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-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]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-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]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is C[C@@H](CCc1ccccc1)NC(=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]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
The InChIKey is XDVDTNLLGKCZCX-CZMJJLGFSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-19(11-12-20-7-3-2-4-8-20)31-27(33)25-24-13-15-29(35-24)18-32(28(34)26(25)29)16-14-21-17-30-23-10-6-5-9-22(21)23/h2-10,13,15,17,19,24-26,30H,11-12,14,16,18H2,1H3,(H,31,33)/t19-,24+,25+,26-,29-/m0/s1.
What are the key properties of (1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-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]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6S,7R)-3-[2-(1H-indol-3-yl)ethyl]-4-oxo-N-[(2S)-4-phenylbutan-2-yl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide is sourced from PubChem (CID 98139677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).