3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid

C60H62N8O6 — CID 162073973

IUPAC3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1cccc2cnccc12)c1ccccc1.CCC(C(=O)O)c1ccccc1.NCC(C(=O)Nc1cccc2cnccc12)c1ccccc1.Nc1cccc2cnccc12
InChIInChI=1S/C23H25N3O3.C18H17N3O.C10H12O2.C9H8N2/c1-23(2,3)29-22(28)25-15-19(16-8-5-4-6-9-16)21(27)26-20-11-7-10-17-14-24-13-12-18(17)20;19-11-16(13-5-2-1-3-6-13)18(22)21-17-8-4-7-14-12-20-10-9-15(14)17;1-2-9(10(11)12)8-6-4-3-5-7-8;10-9-3-1-2-7-6-11-5-4-8(7)9/h4-14,19H,15H2,1-3H3,(H,25,28)(H,26,27);1-10,12,16H,11,19H2,(H,21,22);3-7,9H,2H2,1H3,(H,11,12);1-6H,10H2
InChIKeyZBLQAAHTRUJZRL-UHFFFAOYSA-N
MW991.21 g/mol
LogP11.48
Rot. Bonds12

About 3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid

3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid (PubChem CID 162073973) has the molecular formula C60H62N8O6 and a molecular weight of 991.21 g/mol. Its IUPAC name is 3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid.

Molecular Properties

Compound Name3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid
PubChem CID162073973
Molecular FormulaC60H62N8O6
Molecular Weight991.21 g/mol
Exact Mass990.48
IUPAC Name3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid
SMILESCC(C)(C)OC(=O)NCC(C(=O)Nc1cccc2cnccc12)c1ccccc1.CCC(C(=O)O)c1ccccc1.NCC(C(=O)Nc1cccc2cnccc12)c1ccccc1.Nc1cccc2cnccc12
InChIInChI=1S/C23H25N3O3.C18H17N3O.C10H12O2.C9H8N2/c1-23(2,3)29-22(28)25-15-19(16-8-5-4-6-9-16)21(27)26-20-11-7-10-17-14-24-13-12-18(17)20;19-11-16(13-5-2-1-3-6-13)18(22)21-17-8-4-7-14-12-20-10-9-15(14)17;1-2-9(10(11)12)8-6-4-3-5-7-8;10-9-3-1-2-7-6-11-5-4-8(7)9/h4-14,19H,15H2,1-3H3,(H,25,28)(H,26,27);1-10,12,16H,11,19H2,(H,21,22);3-7,9H,2H2,1H3,(H,11,12);1-6H,10H2
InChIKeyZBLQAAHTRUJZRL-UHFFFAOYSA-N
XLogP11.48
TPSA224.54 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.21
LogP ≤ 511.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 2-(5-(1-(4-carbamoyl-3-(4-hydroxycyclohexylamino)phenyl)isoquinolin-5-yl)pyridin-3-yl)ethylcarbamate
CID 86701135
Tert-butyl 3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropylcarbamate
CID 66600521
2-[2-[4-[[(2-Methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylacetic acid
CID 67001268
2-[2-[4-[[(2-Methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-3-phenyl-1,6-naphthyridin-5-yl]-2-pyridin-4-ylbutanoic acid
CID 67001966
[2-(4-{[(Tert-butoxycarbonyl)amino]methyl}phenyl)-3-phenyl-1,6-naphthyridin-5-yl](pyridin-4-yl)acetate
CID 86659526
[[3-(Isoquinolin-6-ylamino)-2-methyl-3-oxo-2-phenylpropyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpropanoate
CID 91041492
1-[[4-[1-(Isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]cyclohexane-1-carboxylic acid
CID 91232715
2-[[4-[1-(Isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenyl]methyl]butanoic acid
CID 91367259
2-[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2-methylphenyl)acetic acid
CID 134303933
2-[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-(2,4-dimethylphenyl)acetic acid
CID 134303934
2-[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-cyclohexylacetic acid
CID 134303938
2-[4-[3-Amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]-2-phenylacetic acid
CID 134303940

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid?
The IUPAC name of 3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid (CID 162073973) is 3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid.
What is the SMILES notation for 3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid?
The canonical SMILES for 3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid is CC(C)(C)OC(=O)NCC(C(=O)Nc1cccc2cnccc12)c1ccccc1.CCC(C(=O)O)c1ccccc1.NCC(C(=O)Nc1cccc2cnccc12)c1ccccc1.Nc1cccc2cnccc12.
What is the InChIKey of 3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid?
The InChIKey is ZBLQAAHTRUJZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3.C18H17N3O.C10H12O2.C9H8N2/c1-23(2,3)29-22(28)25-15-19(16-8-5-4-6-9-16)21(27)26-20-11-7-10-17-14-24-13-12-18(17)20;19-11-16(13-5-2-1-3-6-13)18(22)21-17-8-4-7-14-12-20-10-9-15(14)17;1-2-9(10(11)12)8-6-4-3-5-7-8;10-9-3-1-2-7-6-11-5-4-8(7)9/h4-14,19H,15H2,1-3H3,(H,25,28)(H,26,27);1-10,12,16H,11,19H2,(H,21,22);3-7,9H,2H2,1H3,(H,11,12);1-6H,10H2.
What are the key properties of 3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid?
3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid has a molecular weight of 991.21 g/mol, XLogP of 11.48, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-isoquinolin-5-yl-2-phenylpropanamide;tert-butyl N-[3-(isoquinolin-5-ylamino)-3-oxo-2-phenylpropyl]carbamate;isoquinolin-5-amine;2-phenylbutanoic acid is sourced from PubChem (CID 162073973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).