benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate

C28H29N3O3 — CID 22175369

IUPACbenzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(NC(=O)OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C28H29N3O3/c1-19(2)17-31-25(16-29)26(21-11-7-4-8-12-21)24-15-22(13-14-23(24)27(31)32)30-28(33)34-18-20-9-5-3-6-10-20/h3-15,19H,16-18,29H2,1-2H3,(H,30,33)
InChIKeyIREFPLBDDKDPHT-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.53
Rot. Bonds7

About benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate

benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate (PubChem CID 22175369) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate
PubChem CID22175369
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Namebenzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate
SMILESCC(C)Cn1c(CN)c(-c2ccccc2)c2cc(NC(=O)OCc3ccccc3)ccc2c1=O
InChIInChI=1S/C28H29N3O3/c1-19(2)17-31-25(16-29)26(21-11-7-4-8-12-21)24-15-22(13-14-23(24)27(31)32)30-28(33)34-18-20-9-5-3-6-10-20/h3-15,19H,16-18,29H2,1-2H3,(H,30,33)
InChIKeyIREFPLBDDKDPHT-UHFFFAOYSA-N
XLogP5.53
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]acetamide;hydrochloride
CID 22175932
3-(hydroxymethyl)-2-(2-methylpropyl)-4-phenyl-6-phenylmethoxyisoquinolin-1-one
CID 22175799
methyl 4-[4-(aminomethyl)phenyl]-2-(2-methylpropyl)-1-oxo-6-phenylmethoxyisoquinoline-3-carboxylate
CID 175372883
[1-[6-(methoxycarbamoylamino)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]-2,2-dimethylpropyl]carbamic acid
CID 87941070
[6-bromo-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methylcarbamic acid
CID 69364921
3-(aminomethyl)-4-(4-chlorophenyl)-2-(2-methylpropyl)-1-oxoisoquinoline-6-carboxamide;hydrochloride
CID 22175519
benzyl N-[4-(2-methylpropyl)-3-oxo-5H-1,4-benzoxazepin-7-yl]carbamate
CID 42801680
(E)-3-[3-(aminomethyl)-4-(4-methylphenyl)-2-(2-methylpropyl)-1-oxoisoquinolin-6-yl]prop-2-enamide
CID 22175730
tert-butyl N-[[6-(methanesulfonamidomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-3-yl]methyl]carbamate
CID 22175791
benzyl N-(3-amino-5-ethyl-6-phenylphenanthridin-5-ium-8-yl)carbamate
CID 102217709
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoic acid
CID 66854688

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate?
The IUPAC name of benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate (CID 22175369) is benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate?
The canonical SMILES for benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate is CC(C)Cn1c(CN)c(-c2ccccc2)c2cc(NC(=O)OCc3ccccc3)ccc2c1=O.
What is the InChIKey of benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate?
The InChIKey is IREFPLBDDKDPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-19(2)17-31-25(16-29)26(21-11-7-4-8-12-21)24-15-22(13-14-23(24)27(31)32)30-28(33)34-18-20-9-5-3-6-10-20/h3-15,19H,16-18,29H2,1-2H3,(H,30,33).
What are the key properties of benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate?
benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate has a molecular weight of 455.56 g/mol, XLogP of 5.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinolin-6-yl]carbamate is sourced from PubChem (CID 22175369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).