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

C27H25N3O5 — CID 92504147

IUPAC(1S,5R,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-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(=O)N(Cc3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C27H25N3O5/c31-25(28-10-8-17-12-29-19-4-2-1-3-18(17)19)23-21-7-9-27(35-21)14-30(26(32)24(23)27)13-16-5-6-20-22(11-16)34-15-33-20/h1-7,9,11-12,21,23-24,29H,8,10,13-15H2,(H,28,31)/t21-,23-,24+,27-/m1/s1
InChIKeyUTEXEVRNNFJJAJ-GJGGBTFWSA-N
MW471.51 g/mol
LogP2.54
Rot. Bonds6

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

(1S,5R,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-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 92504147) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (1S,5R,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-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(1S,5R,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
PubChem CID92504147
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name(1S,5R,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-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(=O)N(Cc3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3
InChIInChI=1S/C27H25N3O5/c31-25(28-10-8-17-12-29-19-4-2-1-3-18(17)19)23-21-7-9-27(35-21)14-30(26(32)24(23)27)13-16-5-6-20-22(11-16)34-15-33-20/h1-7,9,11-12,21,23-24,29H,8,10,13-15H2,(H,28,31)/t21-,23-,24+,27-/m1/s1
InChIKeyUTEXEVRNNFJJAJ-GJGGBTFWSA-N
XLogP2.54
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

(1S,5R,6R,7R)-3-(1,3-benzodioxol-5-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 92504146
(1R,5S,6S,7S)-3-(1,3-benzodioxol-5-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 40854374
(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
(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
(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
(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
(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
(1R,5S,6S,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 40854663
(1R,5R,6R,7S)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide
CID 162977863
(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

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-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 (1S,5R,6S,7R)-3-(1,3-benzodioxol-5-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 92504147) is (1S,5R,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-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 (1S,5R,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-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 (1S,5R,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-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(=O)N(Cc3ccc4c(c3)OCO4)C[C@]23C=C[C@H]1O3.
What is the InChIKey of (1S,5R,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-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 UTEXEVRNNFJJAJ-GJGGBTFWSA-N. The full InChI is InChI=1S/C27H25N3O5/c31-25(28-10-8-17-12-29-19-4-2-1-3-18(17)19)23-21-7-9-27(35-21)14-30(26(32)24(23)27)13-16-5-6-20-22(11-16)34-15-33-20/h1-7,9,11-12,21,23-24,29H,8,10,13-15H2,(H,28,31)/t21-,23-,24+,27-/m1/s1.
What are the key properties of (1S,5R,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide?
(1S,5R,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-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 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,5R,6S,7R)-3-(1,3-benzodioxol-5-ylmethyl)-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 92504147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).