[3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid

C21H21N3O4 — CID 150861130

IUPAC[3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid
SMILESCC[C@H](NC(=O)c1c(C)n(NC(=O)O)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-3-17(14-9-5-4-6-10-14)22-19(25)18-13(2)24(23-21(27)28)20(26)16-12-8-7-11-15(16)18/h4-12,17,23H,3H2,1-2H3,(H,22,25)(H,27,28)/t17-/m0/s1
InChIKeyKSAXLPWHOHGCSI-KRWDZBQOSA-N
MW379.42 g/mol
LogP3.41
Rot. Bonds5

About [3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid

[3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid (PubChem CID 150861130) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid.

Molecular Properties

Compound Name[3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid
PubChem CID150861130
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid
SMILESCC[C@H](NC(=O)c1c(C)n(NC(=O)O)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-3-17(14-9-5-4-6-10-14)22-19(25)18-13(2)24(23-21(27)28)20(26)16-12-8-7-11-15(16)18/h4-12,17,23H,3H2,1-2H3,(H,22,25)(H,27,28)/t17-/m0/s1
InChIKeyKSAXLPWHOHGCSI-KRWDZBQOSA-N
XLogP3.41
TPSA100.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(butylamino)-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 59253017
2-amino-8-chloro-3-methyl-1-oxo-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 59253091
7-bromo-3-methyl-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25142335
3-[(tert-butylamino)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25141556
3-(1,3-dihydroisoindol-2-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 42630029
1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]-3-[(prop-2-ynylamino)methyl]isoquinoline-4-carboxamide
CID 87282294
1-N,4-N-bis(1-phenylpropyl)benzene-1,4-dicarboxamide
CID 43912072
3-[(4-benzylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25142992
3-[(4-hydroxypiperidin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143270
3-(imidazol-1-ylmethyl)-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 67132471
2-methyl-3-phenyl-N-[(1S)-1-phenylpropyl]naphthalene-1-carboxamide
CID 90487509
3-[(4-methylsulfonylpiperazin-1-yl)methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25143406

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid?
The IUPAC name of [3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid (CID 150861130) is [3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid.
What is the SMILES notation for [3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid?
The canonical SMILES for [3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid is CC[C@H](NC(=O)c1c(C)n(NC(=O)O)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of [3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid?
The InChIKey is KSAXLPWHOHGCSI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-3-17(14-9-5-4-6-10-14)22-19(25)18-13(2)24(23-21(27)28)20(26)16-12-8-7-11-15(16)18/h4-12,17,23H,3H2,1-2H3,(H,22,25)(H,27,28)/t17-/m0/s1.
What are the key properties of [3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid?
[3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid has a molecular weight of 379.42 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-oxo-4-[[(1S)-1-phenylpropyl]carbamoyl]isoquinolin-2-yl]carbamic acid is sourced from PubChem (CID 150861130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).