(4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C22H34N2O2 — CID 45256838

IUPAC(4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@@H]12
InChIInChI=1S/C22H34N2O2/c25-21(23-17-9-3-1-4-10-17)19-13-7-8-16-14-15-24(22(26)20(16)19)18-11-5-2-6-12-18/h7-8,16-20H,1-6,9-15H2,(H,23,25)/t16-,19-,20+/m0/s1
InChIKeyRNDUBZLYEVOMSR-FFZOFVMBSA-N
MW358.53 g/mol
LogP3.81
Rot. Bonds3

About (4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 45256838) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID45256838
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name(4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESO=C(NC1CCCCC1)[C@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@@H]12
InChIInChI=1S/C22H34N2O2/c25-21(23-17-9-3-1-4-10-17)19-13-7-8-16-14-15-24(22(26)20(16)19)18-11-5-2-6-12-18/h7-8,16-20H,1-6,9-15H2,(H,23,25)/t16-,19-,20+/m0/s1
InChIKeyRNDUBZLYEVOMSR-FFZOFVMBSA-N
XLogP3.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 45256838) is (4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is O=C(NC1CCCCC1)[C@H]1CC=C[C@H]2CCN(C3CCCCC3)C(=O)[C@@H]12.
What is the InChIKey of (4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is RNDUBZLYEVOMSR-FFZOFVMBSA-N. The full InChI is InChI=1S/C22H34N2O2/c25-21(23-17-9-3-1-4-10-17)19-13-7-8-16-14-15-24(22(26)20(16)19)18-11-5-2-6-12-18/h7-8,16-20H,1-6,9-15H2,(H,23,25)/t16-,19-,20+/m0/s1.
What are the key properties of (4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 358.53 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aR)-N,2-dicyclohexyl-1-oxo-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 45256838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).