3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one

C42H46N6O3 — CID 157431706

IUPAC3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one
SMILESCC(C)=O.CC(C)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
InChIInChI=1S/C21H23N3O.C18H17N3O.C3H6O/c1-15(2)23-14-20(16-6-4-3-5-7-16)21(25)24-19-9-8-18-13-22-11-10-17(18)12-19;19-11-17(13-4-2-1-3-5-13)18(22)21-16-7-6-15-12-20-9-8-14(15)10-16;1-3(2)4/h3-13,15,20,23H,14H2,1-2H3,(H,24,25);1-10,12,17H,11,19H2,(H,21,22);1-2H3
InChIKeyBQPRENLVIIUFHM-UHFFFAOYSA-N
MW682.87 g/mol
LogP7.47
Rot. Bonds10

About 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one

3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one (PubChem CID 157431706) has the molecular formula C42H46N6O3 and a molecular weight of 682.87 g/mol. Its IUPAC name is 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one.

Molecular Properties

Compound Name3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one
PubChem CID157431706
Molecular FormulaC42H46N6O3
Molecular Weight682.87 g/mol
Exact Mass682.36
IUPAC Name3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one
SMILESCC(C)=O.CC(C)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
InChIInChI=1S/C21H23N3O.C18H17N3O.C3H6O/c1-15(2)23-14-20(16-6-4-3-5-7-16)21(25)24-19-9-8-18-13-22-11-10-17(18)12-19;19-11-17(13-4-2-1-3-5-13)18(22)21-16-7-6-15-12-20-9-8-14(15)10-16;1-3(2)4/h3-13,15,20,23H,14H2,1-2H3,(H,24,25);1-10,12,17H,11,19H2,(H,21,22);1-2H3
InChIKeyBQPRENLVIIUFHM-UHFFFAOYSA-N
XLogP7.47
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.87
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl] benzoate
CID 59563763
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
CID 155582908
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
3-[3-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]propylboronic acid
CID 174027234
3-amino-2-[3-ethyl-4-(methylidene-λ3-iodanyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 155582967
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
6-[[4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methoxy]-6-oxohexanoic acid
CID 170945767
tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 59563789
tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one?
The IUPAC name of 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one (CID 157431706) is 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one.
What is the SMILES notation for 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one?
The canonical SMILES for 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one is CC(C)=O.CC(C)NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1.NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1.
What is the InChIKey of 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one?
The InChIKey is BQPRENLVIIUFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O.C18H17N3O.C3H6O/c1-15(2)23-14-20(16-6-4-3-5-7-16)21(25)24-19-9-8-18-13-22-11-10-17(18)12-19;19-11-17(13-4-2-1-3-5-13)18(22)21-16-7-6-15-12-20-9-8-14(15)10-16;1-3(2)4/h3-13,15,20,23H,14H2,1-2H3,(H,24,25);1-10,12,17H,11,19H2,(H,21,22);1-2H3.
What are the key properties of 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one?
3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one has a molecular weight of 682.87 g/mol, XLogP of 7.47, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-isoquinolin-6-yl-2-phenylpropanamide;N-isoquinolin-6-yl-2-phenyl-3-(propan-2-ylamino)propanamide;propan-2-one is sourced from PubChem (CID 157431706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).