(1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H42N4O5 — CID 129437374

IUPAC(1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCN2CCCCC2)[C@@H]4C(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C31H42N4O5/c1-20-9-4-5-12-23(20)33-29(37)27-31-14-13-24(40-31)25(28(36)32-21-10-8-11-22(19-21)39-2)26(31)30(38)35(27)18-17-34-15-6-3-7-16-34/h8,10-11,13-14,19-20,23-27H,3-7,9,12,15-18H2,1-2H3,(H,32,36)(H,33,37)/t20-,23-,24+,25-,26+,27+,31+/m0/s1
InChIKeyYYLARGPEHGDKRG-RXQRPYKGSA-N
MW550.70 g/mol
LogP2.97
Rot. Bonds8

About (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 129437374) has the molecular formula C31H42N4O5 and a molecular weight of 550.70 g/mol. Its IUPAC name is (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID129437374
Molecular FormulaC31H42N4O5
Molecular Weight550.70 g/mol
Exact Mass550.32
IUPAC Name(1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCOc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCN2CCCCC2)[C@@H]4C(=O)N[C@H]2CCCC[C@@H]2C)c1
InChIInChI=1S/C31H42N4O5/c1-20-9-4-5-12-23(20)33-29(37)27-31-14-13-24(40-31)25(28(36)32-21-10-8-11-22(19-21)39-2)26(31)30(38)35(27)18-17-34-15-6-3-7-16-34/h8,10-11,13-14,19-20,23-27H,3-7,9,12,15-18H2,1-2H3,(H,32,36)(H,33,37)/t20-,23-,24+,25-,26+,27+,31+/m0/s1
InChIKeyYYLARGPEHGDKRG-RXQRPYKGSA-N
XLogP2.97
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.70
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(2-morpholin-4-ylethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435295
6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46504091
(1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1R,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99756184
(1S,2R,5R,6S,7S)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436093
(1S,2R,5S,6S,7R)-3-butyl-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437317
(1S,2R,5S,6S,7R)-3-hexyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436706
(1S,2R,5S,6S,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2R)-2-methylcyclohexyl]-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436501
(1S,2R,5R,6S,7S)-3-[3-(4-benzylpiperazin-1-yl)propyl]-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129434968
(1S,2R,5R,6S,7S)-3-benzyl-6-N-(3-methoxyphenyl)-2-N-[(1R,2R)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129434975
(1S,2R,5R,6S,7S)-3-[2-(dipropylamino)ethyl]-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436536
(5S,7R)-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-3-(oxolan-2-ylmethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049702
(1R,5S,6R,7S)-3-tert-butyl-6-N-(3-methoxyphenyl)-2-N-(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 175653351

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 129437374) is (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is COc1cccc(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCN2CCCCC2)[C@@H]4C(=O)N[C@H]2CCCC[C@@H]2C)c1.
What is the InChIKey of (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is YYLARGPEHGDKRG-RXQRPYKGSA-N. The full InChI is InChI=1S/C31H42N4O5/c1-20-9-4-5-12-23(20)33-29(37)27-31-14-13-24(40-31)25(28(36)32-21-10-8-11-22(19-21)39-2)26(31)30(38)35(27)18-17-34-15-6-3-7-16-34/h8,10-11,13-14,19-20,23-27H,3-7,9,12,15-18H2,1-2H3,(H,32,36)(H,33,37)/t20-,23-,24+,25-,26+,27+,31+/m0/s1.
What are the key properties of (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 550.70 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,6R,7R)-6-N-(3-methoxyphenyl)-2-N-[(1S,2S)-2-methylcyclohexyl]-4-oxo-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 129437374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).