(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

C27H25N3O5 — CID 40854374

IUPAC(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
SMILESO=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2
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-/m0/s1
InChIKeyUTEXEVRNNFJJAJ-WDGUNVFXSA-N
MW471.51 g/mol
LogP2.54
Rot. Bonds6

About (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

(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 (PubChem CID 40854374) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40854374
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name(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
SMILESO=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2
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-/m0/s1
InChIKeyUTEXEVRNNFJJAJ-WDGUNVFXSA-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 (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 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
(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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(NCCc1c[nH]c2ccccc12)[C@@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@@H]13)O2.
What is the InChIKey of (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?
The InChIKey is UTEXEVRNNFJJAJ-WDGUNVFXSA-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-/m0/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 40854374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).