(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

C27H33N3O5 — CID 129436501

IUPAC(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
SMILESC=CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C27H33N3O5/c1-4-14-30-23(25(32)29-19-11-6-5-8-16(19)2)27-13-12-20(35-27)21(22(27)26(30)33)24(31)28-17-9-7-10-18(15-17)34-3/h4,7,9-10,12-13,15-16,19-23H,1,5-6,8,11,14H2,2-3H3,(H,28,31)(H,29,32)/t16-,19+,20-,21-,22-,23+,27+/m1/s1
InChIKeyPOVPBCVDLIEOSH-FXAOMABTSA-N
MW479.58 g/mol
LogP2.67
Rot. Bonds7

About (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

(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 (PubChem CID 129436501) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129436501
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name(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
SMILESC=CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C
InChIInChI=1S/C27H33N3O5/c1-4-14-30-23(25(32)29-19-11-6-5-8-16(19)2)27-13-12-20(35-27)21(22(27)26(30)33)24(31)28-17-9-7-10-18(15-17)34-3/h4,7,9-10,12-13,15-16,19-23H,1,5-6,8,11,14H2,2-3H3,(H,28,31)(H,29,32)/t16-,19+,20-,21-,22-,23+,27+/m1/s1
InChIKeyPOVPBCVDLIEOSH-FXAOMABTSA-N
XLogP2.67
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(5S,7R)-6-N-(3-methoxyphenyl)-2-N,3-bis(2-methylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049707
(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
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN1C(=O)[C@H]2[C@H](C(=O)Nc3cccc(OC)c3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@H]1CCCC[C@H]1C.
What is the InChIKey of (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?
The InChIKey is POVPBCVDLIEOSH-FXAOMABTSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-4-14-30-23(25(32)29-19-11-6-5-8-16(19)2)27-13-12-20(35-27)21(22(27)26(30)33)24(31)28-17-9-7-10-18(15-17)34-3/h4,7,9-10,12-13,15-16,19-23H,1,5-6,8,11,14H2,2-3H3,(H,28,31)(H,29,32)/t16-,19+,20-,21-,22-,23+,27+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 479.58 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129436501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).