(4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

C22H30N2O2 — CID 24747597

IUPAC(4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCN1CC[C@H]2C=CC[C@@H](C(=O)NCCc3ccccc3)[C@H]2C1=O
InChIInChI=1S/C22H30N2O2/c1-2-3-15-24-16-13-18-10-7-11-19(20(18)22(24)26)21(25)23-14-12-17-8-5-4-6-9-17/h4-10,18-20H,2-3,11-16H2,1H3,(H,23,25)/t18-,19-,20+/m1/s1
InChIKeyQUTFIDYKUNWPDG-AQNXPRMDSA-N
MW354.49 g/mol
LogP3.19
Rot. Bonds7

About (4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide

(4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (PubChem CID 24747597) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is (4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.

Molecular Properties

Compound Name(4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
PubChem CID24747597
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Name(4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide
SMILESCCCCN1CC[C@H]2C=CC[C@@H](C(=O)NCCc3ccccc3)[C@H]2C1=O
InChIInChI=1S/C22H30N2O2/c1-2-3-15-24-16-13-18-10-7-11-19(20(18)22(24)26)21(25)23-14-12-17-8-5-4-6-9-17/h4-10,18-20H,2-3,11-16H2,1H3,(H,23,25)/t18-,19-,20+/m1/s1
InChIKeyQUTFIDYKUNWPDG-AQNXPRMDSA-N
XLogP3.19
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.19
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 (4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The IUPAC name of (4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide (CID 24747597) is (4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide.
What is the SMILES notation for (4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The canonical SMILES for (4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is CCCCN1CC[C@H]2C=CC[C@@H](C(=O)NCCc3ccccc3)[C@H]2C1=O.
What is the InChIKey of (4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
The InChIKey is QUTFIDYKUNWPDG-AQNXPRMDSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-2-3-15-24-16-13-18-10-7-11-19(20(18)22(24)26)21(25)23-14-12-17-8-5-4-6-9-17/h4-10,18-20H,2-3,11-16H2,1H3,(H,23,25)/t18-,19-,20+/m1/s1.
What are the key properties of (4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide?
(4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide has a molecular weight of 354.49 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-2-butyl-1-oxo-N-(2-phenylethyl)-3,4,4a,7,8,8a-hexahydroisoquinoline-8-carboxamide is sourced from PubChem (CID 24747597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).