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

C27H30N2O3 — CID 139446971

IUPAC4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C27H30N2O3/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/h2,8-11,14-15,17,21-22,26H,4,6-7,12-13,16H2,1,3H3,(H,28,31)/t22-,26-/m0/s1
InChIKeyHACBPNMYQHBGDU-NVQXNPDNSA-N
MW430.55 g/mol
LogP4.25
Rot. Bonds7

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

4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide (PubChem CID 139446971) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
PubChem CID139446971
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C27H30N2O3/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/h2,8-11,14-15,17,21-22,26H,4,6-7,12-13,16H2,1,3H3,(H,28,31)/t22-,26-/m0/s1
InChIKeyHACBPNMYQHBGDU-NVQXNPDNSA-N
XLogP4.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S,3S)-3-butyl-6-methoxy-2-propanoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide
CID 175209570
N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide
CID 155125213
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
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
1-[(1S,3S)-3-butyl-1-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
CID 171054000
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
4-[(6S,8S)-6-butyl-7-(2-chloroacetyl)-3-methoxy-6,8-dihydro-5H-1,7-naphthyridin-8-yl]-N-cyclobutylbenzamide
CID 155138492
N-(1-adamantyl)-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 155125251
2-[[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-butyl-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-6-yl]oxy]ethyl 2-aminoacetate
CID 171054112
1-[(1S,3R)-3-(butylamino)-6-methoxy-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
CID 155138354
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
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-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide?
The IUPAC name of 4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide (CID 139446971) is 4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide.
What is the SMILES notation for 4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide?
The canonical SMILES for 4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide is C#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1c1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of 4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide?
The InChIKey is HACBPNMYQHBGDU-NVQXNPDNSA-N. The full InChI is InChI=1S/C27H30N2O3/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/h2,8-11,14-15,17,21-22,26H,4,6-7,12-13,16H2,1,3H3,(H,28,31)/t22-,26-/m0/s1.
What are the key properties of 4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide?
4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide has a molecular weight of 430.55 g/mol, XLogP of 4.25, 7 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-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]-N-cyclopropylbenzamide is sourced from PubChem (CID 139446971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).