4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide

C27H34N2O3 — CID 175209570

IUPAC4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(C(=O)NC3CC3)cc2)N1C(=O)CC
InChIInChI=1S/C27H34N2O3/c1-4-6-7-22-16-20-17-23(32-3)14-15-24(20)26(29(22)25(30)5-2)18-8-10-19(11-9-18)27(31)28-21-12-13-21/h8-11,14-15,17,21-22,26H,4-7,12-13,16H2,1-3H3,(H,28,31)/t22-,26-/m0/s1
InChIKeyORCQTQHWSKMDOD-NVQXNPDNSA-N
MW434.58 g/mol
LogP5.03
Rot. Bonds8

About 4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide

4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide (PubChem CID 175209570) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
PubChem CID175209570
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
SMILESCCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(C(=O)NC3CC3)cc2)N1C(=O)CC
InChIInChI=1S/C27H34N2O3/c1-4-6-7-22-16-20-17-23(32-3)14-15-24(20)26(29(22)25(30)5-2)18-8-10-19(11-9-18)27(31)28-21-12-13-21/h8-11,14-15,17,21-22,26H,4-7,12-13,16H2,1-3H3,(H,28,31)/t22-,26-/m0/s1
InChIKeyORCQTQHWSKMDOD-NVQXNPDNSA-N
XLogP5.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide with MolForge

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Related Compounds

4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
CID 139446971
4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide
CID 155138492
N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide
CID 155125213
1-[(1S,3S)-3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 155617973
1-[(1S,3S)-3-butyl-1-[4-(cyclobutylamino)-3-isocyanophenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
CID 171053915
4-[(5S,7S)-5-butyl-6-(2-chloroacetyl)-1,4,5,7-tetrahydropyrrolo[2,3-c]pyridin-7-yl]-N-cyclobutylbenzamide
CID 155138352
N-[[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 162451351
tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155138581
methyl (1S,3R)-2-(2-chloroacetyl)-6-methoxy-1-(4-methoxycarbonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 155138502
5-[(1R,3S)-3-butyl-2-(2-ethynyl-1,3-thiazole-4-carbonyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclobutylpyridine-2-sulfonamide
CID 170731955
5-[(1R,3S)-3-butyl-6-methoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-N-cyclobutylpyridine-2-carboxamide
CID 155125142
1-[(1R,3S)-3-butyl-6-methoxy-1-pyridin-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-3-trimethylsilylprop-2-yn-1-one
CID 155617954

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide (CID 175209570) is 4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide is CCCC[C@H]1Cc2cc(OC)ccc2[C@H](c2ccc(C(=O)NC3CC3)cc2)N1C(=O)CC.
What is the InChIKey of 4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide?
The InChIKey is ORCQTQHWSKMDOD-NVQXNPDNSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-4-6-7-22-16-20-17-23(32-3)14-15-24(20)26(29(22)25(30)5-2)18-8-10-19(11-9-18)27(31)28-21-12-13-21/h8-11,14-15,17,21-22,26H,4-7,12-13,16H2,1-3H3,(H,28,31)/t22-,26-/m0/s1.
What are the key properties of 4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide?
4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide has a molecular weight of 434.58 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 175209570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).