[6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid

C24H27N3O4 — CID 69366681

IUPAC[6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
SMILESCC(C)Cn1c(CNC(=O)O)c(-c2ccccc2)c2cc(CCC(N)=O)ccc2c1=O
InChIInChI=1S/C24H27N3O4/c1-15(2)14-27-20(13-26-24(30)31)22(17-6-4-3-5-7-17)19-12-16(9-11-21(25)28)8-10-18(19)23(27)29/h3-8,10,12,15,26H,9,11,13-14H2,1-2H3,(H2,25,28)(H,30,31)
InChIKeyNVTVCENOTBPFPF-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.51
Rot. Bonds8

About [6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid

[6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid (PubChem CID 69366681) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
PubChem CID69366681
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name[6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
SMILESCC(C)Cn1c(CNC(=O)O)c(-c2ccccc2)c2cc(CCC(N)=O)ccc2c1=O
InChIInChI=1S/C24H27N3O4/c1-15(2)14-27-20(13-26-24(30)31)22(17-6-4-3-5-7-17)19-12-16(9-11-21(25)28)8-10-18(19)23(27)29/h3-8,10,12,15,26H,9,11,13-14H2,1-2H3,(H2,25,28)(H,30,31)
InChIKeyNVTVCENOTBPFPF-UHFFFAOYSA-N
XLogP3.51
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69364921
[6-(hydrazinecarbonyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69363548
2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride
CID 22175932
[2-(2-methylpropyl)-6-(1,3-oxazol-5-yl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 22175566
tert-butyl N-[[6-amino-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175477
[4-(3-fluorophenyl)-6-hydroxy-2-(2-methylpropyl)-1-oxoisoquinolin-3-yl]methylcarbamic acid
CID 69365059
3,6-bis(aminomethyl)-2-(2-methylpropyl)-4-phenylisoquinolin-1-one;dihydrochloride
CID 22176334
tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175791
3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carbohydrazide;dihydrochloride
CID 22176017
tert-butyl N-[[6-(5-methyl-1,3,4-oxadiazol-2-yl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175906
9H-fluoren-9-ylmethyl N-[[6-carbamothioyl-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175953
3-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]prop-2-enamide;hydrochloride
CID 69363560

Frequently Asked Questions

What is the IUPAC name of [6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
The IUPAC name of [6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid (CID 69366681) is [6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid.
What is the SMILES notation for [6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
The canonical SMILES for [6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid is CC(C)Cn1c(CNC(=O)O)c(-c2ccccc2)c2cc(CCC(N)=O)ccc2c1=O.
What is the InChIKey of [6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
The InChIKey is NVTVCENOTBPFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-15(2)14-27-20(13-26-24(30)31)22(17-6-4-3-5-7-17)19-12-16(9-11-21(25)28)8-10-18(19)23(27)29/h3-8,10,12,15,26H,9,11,13-14H2,1-2H3,(H2,25,28)(H,30,31).
What are the key properties of [6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid?
[6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid has a molecular weight of 421.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-amino-3-oxopropyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid is sourced from PubChem (CID 69366681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).