(1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C28H35N3O5 — CID 124765612

IUPAC(1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N(C[C@@H]1CCCO1)[C@@H]3C(=O)NC1CCCCC1)[C@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C28H35N3O5/c1-27-14-15-28(36-27)22(21(27)24(32)29-18-9-4-2-5-10-18)26(34)31(17-20-13-8-16-35-20)23(28)25(33)30-19-11-6-3-7-12-19/h2,4-5,9-10,14-15,19-23H,3,6-8,11-13,16-17H2,1H3,(H,29,32)(H,30,33)/t20-,21-,22-,23+,27-,28+/m0/s1
InChIKeyIQXXIQQEQWOUFK-UNAQZMTBSA-N
MW493.60 g/mol
LogP2.79
Rot. Bonds6

About (1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 124765612) has the molecular formula C28H35N3O5 and a molecular weight of 493.60 g/mol. Its IUPAC name is (1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID124765612
Molecular FormulaC28H35N3O5
Molecular Weight493.60 g/mol
Exact Mass493.26
IUPAC Name(1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESC[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N(C[C@@H]1CCCO1)[C@@H]3C(=O)NC1CCCCC1)[C@H]2C(=O)Nc1ccccc1
InChIInChI=1S/C28H35N3O5/c1-27-14-15-28(36-27)22(21(27)24(32)29-18-9-4-2-5-10-18)26(34)31(17-20-13-8-16-35-20)23(28)25(33)30-19-11-6-3-7-12-19/h2,4-5,9-10,14-15,19-23H,3,6-8,11-13,16-17H2,1H3,(H,29,32)(H,30,33)/t20-,21-,22-,23+,27-,28+/m0/s1
InChIKeyIQXXIQQEQWOUFK-UNAQZMTBSA-N
XLogP2.79
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(1R,2R,5R,6S,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765611
(1S,2R,5S,6S,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435880
(1S,2R,5S,6R,7R)-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100635213
(1S,2R,5R,6S,7R)-2-N-tert-butyl-6-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124766301
3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220101
(1S,2R,5R,6R,7R)-2-N-cyclohexyl-3-[2-(4-methoxyphenyl)ethyl]-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 100827248
3-benzyl-2-N-cyclopentyl-6-N-cyclopropyl-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 3220185
(1S,2S,5R,6S,7R)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 51668485
(1S,2S,5R,6S,7S)-2-N-cyclohexyl-6-N-(4-fluorophenyl)-3-(2-methoxyethyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98111047
(1S,2R,5R,6R,7S)-3-[2-(cyclohexen-1-yl)ethyl]-2-N-cyclohexyl-6-N-(4-fluorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748106
(5S,7R)-2-N-cyclohexyl-4-oxo-3-(oxolan-2-ylmethyl)-6-N-(4-phenoxyphenyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87049392
(5R,7S)-3-[(4-chlorophenyl)methyl]-2-N-cyclohexyl-6-N-(3,4-dichlorophenyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87050023

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 124765612) is (1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is C[C@@]12C=C[C@@]3(O1)[C@H](C(=O)N(C[C@@H]1CCCO1)[C@@H]3C(=O)NC1CCCCC1)[C@H]2C(=O)Nc1ccccc1.
What is the InChIKey of (1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is IQXXIQQEQWOUFK-UNAQZMTBSA-N. The full InChI is InChI=1S/C28H35N3O5/c1-27-14-15-28(36-27)22(21(27)24(32)29-18-9-4-2-5-10-18)26(34)31(17-20-13-8-16-35-20)23(28)25(33)30-19-11-6-3-7-12-19/h2,4-5,9-10,14-15,19-23H,3,6-8,11-13,16-17H2,1H3,(H,29,32)(H,30,33)/t20-,21-,22-,23+,27-,28+/m0/s1.
What are the key properties of (1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 493.60 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5R,6R,7S)-2-N-cyclohexyl-7-methyl-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 124765612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).