(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

C31H43ClN4O4 — CID 99748594

IUPAC(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C31H43ClN4O4/c1-6-35(7-2)15-16-36-27(29(38)34-23-10-8-9-18(3)20(23)5)31-14-13-24(40-31)25(26(31)30(36)39)28(37)33-21-12-11-19(4)22(32)17-21/h11-14,17-18,20,23-27H,6-10,15-16H2,1-5H3,(H,33,37)(H,34,38)/t18-,20+,23-,24+,25-,26+,27+,31+/m1/s1
InChIKeyCFHDNNIIXZPVJU-MPFMFBOESA-N
MW571.16 g/mol
LogP4.02
Rot. Bonds9

About (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide

(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (PubChem CID 99748594) has the molecular formula C31H43ClN4O4 and a molecular weight of 571.16 g/mol. Its IUPAC name is (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
PubChem CID99748594
Molecular FormulaC31H43ClN4O4
Molecular Weight571.16 g/mol
Exact Mass570.30
IUPAC Name(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
SMILESCCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C
InChIInChI=1S/C31H43ClN4O4/c1-6-35(7-2)15-16-36-27(29(38)34-23-10-8-9-18(3)20(23)5)31-14-13-24(40-31)25(26(31)30(36)39)28(37)33-21-12-11-19(4)22(32)17-21/h11-14,17-18,20,23-27H,6-10,15-16H2,1-5H3,(H,33,37)(H,34,38)/t18-,20+,23-,24+,25-,26+,27+,31+/m1/s1
InChIKeyCFHDNNIIXZPVJU-MPFMFBOESA-N
XLogP4.02
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.16
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide with MolForge

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Related Compounds

(5R,7S)-6-N-(3-chlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048755
(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99749994
(1S,2R,5R,6S,7S)-6-N-(3,5-dichlorophenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435606
6-N-(3-chloro-4-methylphenyl)-3-[2-(4-chlorophenyl)ethyl]-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 46503771
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-fluorophenyl)-2-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-[2-(dipropylamino)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129435768
3-benzyl-6-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 4682623
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-3-(3-propan-2-yloxypropyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99748632
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-(3-morpholin-4-ylpropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 99750572
(5R,7S)-6-N-(3-chloro-4-methylphenyl)-2-N,3-bis(2,3-dimethylcyclohexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 87048866
(1R,2S,5S,6R,7R)-6-N-(3-chloro-4-methylphenyl)-3-[(2-chlorophenyl)methyl]-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436307
(1S,2R,5R,6S,7S)-2-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-6-N-(3,4-dimethylphenyl)-4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129436964
(1S,2R,5S,6S,7R)-6-N-(3-chloro-4-methylphenyl)-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-[(4-methoxyphenyl)methyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 129437022

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The IUPAC name of (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide (CID 99748594) is (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide.
What is the SMILES notation for (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The canonical SMILES for (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is CCN(CC)CCN1C(=O)[C@@H]2[C@H](C(=O)Nc3ccc(C)c(Cl)c3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C.
What is the InChIKey of (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
The InChIKey is CFHDNNIIXZPVJU-MPFMFBOESA-N. The full InChI is InChI=1S/C31H43ClN4O4/c1-6-35(7-2)15-16-36-27(29(38)34-23-10-8-9-18(3)20(23)5)31-14-13-24(40-31)25(26(31)30(36)39)28(37)33-21-12-11-19(4)22(32)17-21/h11-14,17-18,20,23-27H,6-10,15-16H2,1-5H3,(H,33,37)(H,34,38)/t18-,20+,23-,24+,25-,26+,27+,31+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide?
(1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide has a molecular weight of 571.16 g/mol, XLogP of 4.02, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7S)-6-N-(3-chloro-4-methylphenyl)-3-[2-(diethylamino)ethyl]-2-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide is sourced from PubChem (CID 99748594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).