N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide

C23H27ClN2O3 — CID 98278609

IUPACN-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)CC2)cc1Cl
InChIInChI=1S/C23H27ClN2O3/c1-12-2-7-16(11-18(12)24)25-21(27)13-5-8-17(9-6-13)26-22(28)19-14-3-4-15(10-14)20(19)23(26)29/h2,7,11,13-15,17,19-20H,3-6,8-10H2,1H3,(H,25,27)/t13?,14-,15-,17?,19-,20+/m0/s1
InChIKeyGYODTSYVAQMIAV-MBYDAUANSA-N
MW414.93 g/mol
LogP4.18
Rot. Bonds3

About N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide

N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide (PubChem CID 98278609) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
PubChem CID98278609
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC NameN-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
SMILESCc1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)CC2)cc1Cl
InChIInChI=1S/C23H27ClN2O3/c1-12-2-7-16(11-18(12)24)25-21(27)13-5-8-17(9-6-13)26-22(28)19-14-3-4-15(10-14)20(19)23(26)29/h2,7,11,13-15,17,19-20H,3-6,8-10H2,1H3,(H,25,27)/t13?,14-,15-,17?,19-,20+/m0/s1
InChIKeyGYODTSYVAQMIAV-MBYDAUANSA-N
XLogP4.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-(3,4-dichlorophenyl)-4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
CID 21175974
N-(3,4-dichlorophenyl)-4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
CID 21175975
4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 98278715
N-(2,4-dichlorophenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
CID 98278602
N-(2,5-dichlorophenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide
CID 3321542
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 11893168
N-(2,3-dichlorophenyl)-4-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide
CID 6594097
N-(4-chloro-2-hydroxyphenyl)-4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)cyclohexane-1-carboxamide
CID 2951116
N-[4-(3-chloro-4-methylanilino)phenyl]cyclopropanecarboxamide
CID 112987129
(1S,2S,3R,4R)-3-[(3-chloro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 110190846
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)cyclohexane-1-carboxamide
CID 109147440
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146300

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide (CID 98278609) is N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide is Cc1ccc(NC(=O)C2CCC(N3C(=O)[C@@H]4[C@H]5CC[C@@H](C5)[C@@H]4C3=O)CC2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide?
The InChIKey is GYODTSYVAQMIAV-MBYDAUANSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-12-2-7-16(11-18(12)24)25-21(27)13-5-8-17(9-6-13)26-22(28)19-14-3-4-15(10-14)20(19)23(26)29/h2,7,11,13-15,17,19-20H,3-6,8-10H2,1H3,(H,25,27)/t13?,14-,15-,17?,19-,20+/m0/s1.
What are the key properties of N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide?
N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide has a molecular weight of 414.93 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-4-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 98278609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).