(4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one

C20H30N2O3 — CID 70839762

IUPAC(4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
SMILESO=C(C1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@H]12)N1CCOCC1
InChIInChI=1S/C20H30N2O3/c23-19(21-11-13-25-14-12-21)17-8-4-5-15-9-10-22(20(24)18(15)17)16-6-2-1-3-7-16/h4-5,15-18H,1-3,6-14H2/t15-,17?,18+/m1/s1
InChIKeyPBOAHPIFCMJENQ-IKJNGHJTSA-N
MW346.47 g/mol
LogP2.22
Rot. Bonds2

About (4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one

(4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one (PubChem CID 70839762) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is (4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one.

Molecular Properties

Compound Name(4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
PubChem CID70839762
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Name(4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one
SMILESO=C(C1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@H]12)N1CCOCC1
InChIInChI=1S/C20H30N2O3/c23-19(21-11-13-25-14-12-21)17-8-4-5-15-9-10-22(20(24)18(15)17)16-6-2-1-3-7-16/h4-5,15-18H,1-3,6-14H2/t15-,17?,18+/m1/s1
InChIKeyPBOAHPIFCMJENQ-IKJNGHJTSA-N
XLogP2.22
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The IUPAC name of (4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one (CID 70839762) is (4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one.
What is the SMILES notation for (4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The canonical SMILES for (4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one is O=C(C1CC=C[C@@H]2CCN(C3CCCCC3)C(=O)[C@H]12)N1CCOCC1.
What is the InChIKey of (4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
The InChIKey is PBOAHPIFCMJENQ-IKJNGHJTSA-N. The full InChI is InChI=1S/C20H30N2O3/c23-19(21-11-13-25-14-12-21)17-8-4-5-15-9-10-22(20(24)18(15)17)16-6-2-1-3-7-16/h4-5,15-18H,1-3,6-14H2/t15-,17?,18+/m1/s1.
What are the key properties of (4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one?
(4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one has a molecular weight of 346.47 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-cyclohexyl-8-(morpholine-4-carbonyl)-3,4,4a,7,8,8a-hexahydroisoquinolin-1-one is sourced from PubChem (CID 70839762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).