4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide

C25H27N3O3 — CID 56949895

IUPAC4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide
SMILESO=C(Nc1cccc2ccncc12)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C25H27N3O3/c29-23(27-20-3-1-2-14-10-11-26-13-19(14)20)15-6-8-18(9-7-15)28-24(30)21-16-4-5-17(12-16)22(21)25(28)31/h1-3,10-11,13,15-18,21-22H,4-9,12H2,(H,27,29)/t15?,16-,17+,18?,21-,22+
InChIKeyYPCRGPXNTYVGQS-PLUMSZRTSA-N
MW417.51 g/mol
LogP3.76
Rot. Bonds3

About 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide

4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide (PubChem CID 56949895) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide
PubChem CID56949895
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide
SMILESO=C(Nc1cccc2ccncc12)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1
InChIInChI=1S/C25H27N3O3/c29-23(27-20-3-1-2-14-10-11-26-13-19(14)20)15-6-8-18(9-7-15)28-24(30)21-16-4-5-17(12-16)22(21)25(28)31/h1-3,10-11,13,15-18,21-22H,4-9,12H2,(H,27,29)/t15?,16-,17+,18?,21-,22+
InChIKeyYPCRGPXNTYVGQS-PLUMSZRTSA-N
XLogP3.76
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide with MolForge

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Related Compounds

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
4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-quinolin-8-ylcyclohexane-1-carboxamide
CID 45267204
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
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-(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-[(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
(2R,5S)-5-(isoquinolin-8-ylcarbamoyl)oxolane-2-carboxylic acid
CID 102945466
4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(4-nitrophenyl)cyclohexane-1-carboxamide
CID 2950913
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-(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

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide?
The IUPAC name of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide (CID 56949895) is 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide?
The canonical SMILES for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide is O=C(Nc1cccc2ccncc12)C1CCC(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)CC1.
What is the InChIKey of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide?
The InChIKey is YPCRGPXNTYVGQS-PLUMSZRTSA-N. The full InChI is InChI=1S/C25H27N3O3/c29-23(27-20-3-1-2-14-10-11-26-13-19(14)20)15-6-8-18(9-7-15)28-24(30)21-16-4-5-17(12-16)22(21)25(28)31/h1-3,10-11,13,15-18,21-22H,4-9,12H2,(H,27,29)/t15?,16-,17+,18?,21-,22+.
What are the key properties of 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide?
4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide has a molecular weight of 417.51 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-isoquinolin-8-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 56949895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).