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

C28H32N2O3 — CID 155125213

IUPACN-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1c1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C28H32N2O3/c1-4-6-10-23-17-21-18-24(33-3)15-16-25(21)27(30(23)26(31)5-2)19-11-13-22(14-12-19)29-28(32)20-8-7-9-20/h2,11-16,18,20,23,27H,4,6-10,17H2,1,3H3,(H,29,32)/t23-,27-/m0/s1
InChIKeyLOSAUMJNMKJWKR-HOFKKMOUSA-N
MW444.58 g/mol
LogP5.10
Rot. Bonds7

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

N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide (PubChem CID 155125213) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide
PubChem CID155125213
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC NameN-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide
SMILESC#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1c1ccc(NC(=O)C2CCC2)cc1
InChIInChI=1S/C28H32N2O3/c1-4-6-10-23-17-21-18-24(33-3)15-16-25(21)27(30(23)26(31)5-2)19-11-13-22(14-12-19)29-28(32)20-8-7-9-20/h2,11-16,18,20,23,27H,4,6-10,17H2,1,3H3,(H,29,32)/t23-,27-/m0/s1
InChIKeyLOSAUMJNMKJWKR-HOFKKMOUSA-N
XLogP5.10
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide 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
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-(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
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
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
[3-butyl-1-[4-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)amino]phenyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone;ethane
CID 170731926
[3-butyl-6-methoxy-1-[4-(3-tricyclo[3.3.1.03,7]nonanylamino)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethynyl-1,3-thiazol-2-yl)methanone
CID 170731922
N-[4-[(3S)-3-butyl-6-methoxy-3,4-dihydroisoquinolin-1-yl]phenyl]cyclobutanecarboxamide
CID 155125145
1-[(1S,3R)-1-[4-(1-adamantylamino)phenyl]-3-cyclopentyl-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-yn-1-one
CID 171053965
tert-butyl (1R,3S)-3-butyl-6-methoxy-1-(6-methoxycarbonyl-3-pyridinyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155138581

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide (CID 155125213) is N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide is C#CC(=O)N1[C@@H](CCCC)Cc2cc(OC)ccc2[C@@H]1c1ccc(NC(=O)C2CCC2)cc1.
What is the InChIKey of N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide?
The InChIKey is LOSAUMJNMKJWKR-HOFKKMOUSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-4-6-10-23-17-21-18-24(33-3)15-16-25(21)27(30(23)26(31)5-2)19-11-13-22(14-12-19)29-28(32)20-8-7-9-20/h2,11-16,18,20,23,27H,4,6-10,17H2,1,3H3,(H,29,32)/t23-,27-/m0/s1.
What are the key properties of N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide?
N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide has a molecular weight of 444.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S,3S)-3-butyl-6-methoxy-2-prop-2-ynoyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 155125213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).