[(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate

C24H27N3O4 — CID 175545749

IUPAC[(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1
InChIInChI=1S/C24H27N3O4/c1-24(2,3)27-23(30)31-15-21(17-6-4-16(14-28)5-7-17)22(29)26-20-9-8-19-13-25-11-10-18(19)12-20/h4-13,21,28H,14-15H2,1-3H3,(H,26,29)(H,27,30)/t21-/m1/s1
InChIKeyPHJWOPLNHAZNCB-OAQYLSRUSA-N
MW421.50 g/mol
LogP3.97
Rot. Bonds6

About [(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate

[(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate (PubChem CID 175545749) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is [(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate
PubChem CID175545749
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name[(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1
InChIInChI=1S/C24H27N3O4/c1-24(2,3)27-23(30)31-15-21(17-6-4-16(14-28)5-7-17)22(29)26-20-9-8-19-13-25-11-10-18(19)12-20/h4-13,21,28H,14-15H2,1-3H3,(H,26,29)(H,27,30)/t21-/m1/s1
InChIKeyPHJWOPLNHAZNCB-OAQYLSRUSA-N
XLogP3.97
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
[4-[(2S)-1-(isoquinolin-6-ylamino)-1-oxobutan-2-yl]phenyl]methyl acetate;methane
CID 159006594
tert-butyl N-[(2R)-2-(4-hydroxyphenyl)-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 122468504
(2R)-3-amino-2-(4-chlorophenyl)-N-isoquinolin-6-ylpropanamide
CID 86270792
4-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylbutanamide
CID 59563818
tert-butyl N-[2-[4-(2-hydroxy-2-phenylethoxy)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]carbamate
CID 59563789
[(2S)-2-[4-(hydroxymethyl)phenyl]-3-oxo-3-(thieno[2,3-c]pyridin-2-ylamino)propyl] carbamate
CID 175129560
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]boronic acid
CID 155582908
tert-butyl N-[2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl]-N-methylcarbamate;2,4-dimethylbenzoic acid;[4-[1-(isoquinolin-6-ylamino)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate
CID 162200997
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
tert-butyl N-[3-(isoquinolin-6-ylamino)-3-oxo-2-[4-[tri(propan-2-yl)silyloxymethyl]phenyl]propyl]-N-methylcarbamate
CID 59563752
methyl 2-[4-[1-(isoquinolin-6-ylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxopropan-2-yl]phenoxy]acetate
CID 59563762

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate (CID 175545749) is [(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1.
What is the InChIKey of [(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate?
The InChIKey is PHJWOPLNHAZNCB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-24(2,3)27-23(30)31-15-21(17-6-4-16(14-28)5-7-17)22(29)26-20-9-8-19-13-25-11-10-18(19)12-20/h4-13,21,28H,14-15H2,1-3H3,(H,26,29)(H,27,30)/t21-/m1/s1.
What are the key properties of [(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate?
[(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate has a molecular weight of 421.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate is sourced from PubChem (CID 175545749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).