N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide

C24H27N5O4 — CID 123731612

IUPACN-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide
SMILESCN1CC=Cc2ccc(N(CCO)C(=O)CC(O)C(=O)Nc3ccc4c(c3)CN=C4N)cc21
InChIInChI=1S/C24H27N5O4/c1-28-8-2-3-15-4-6-18(12-20(15)28)29(9-10-30)22(32)13-21(31)24(33)27-17-5-7-19-16(11-17)14-26-23(19)25/h2-7,11-12,21,30-31H,8-10,13-14H2,1H3,(H2,25,26)(H,27,33)
InChIKeyOOECRVMNZPJQMD-UHFFFAOYSA-N
MW449.51 g/mol
LogP1.08
Rot. Bonds7

About N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide

N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide (PubChem CID 123731612) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide.

Molecular Properties

Compound NameN-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide
PubChem CID123731612
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC NameN-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide
SMILESCN1CC=Cc2ccc(N(CCO)C(=O)CC(O)C(=O)Nc3ccc4c(c3)CN=C4N)cc21
InChIInChI=1S/C24H27N5O4/c1-28-8-2-3-15-4-6-18(12-20(15)28)29(9-10-30)22(32)13-21(31)24(33)27-17-5-7-19-16(11-17)14-26-23(19)25/h2-7,11-12,21,30-31H,8-10,13-14H2,1H3,(H2,25,26)(H,27,33)
InChIKeyOOECRVMNZPJQMD-UHFFFAOYSA-N
XLogP1.08
TPSA131.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-amino-3H-isoindol-5-yl)-N'-[3-[cyclopropylmethyl(propanoyl)amino]-4-methylphenyl]-2-hydroxy-N'-propylbutanediamide
CID 123850915
N-(1-amino-3H-isoindol-5-yl)-N'-[7-(difluoromethoxy)-2-oxo-1H-quinolin-6-yl]-2-hydroxy-N'-(2-hydroxyethyl)butanediamide
CID 123949066
N-(2,3-dihydro-1H-inden-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[3-(2-oxopiperidin-1-yl)phenyl]butanediamide
CID 91011671
N-(4-carbamimidoylphenyl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-[4-methyl-3-(pyrrolidine-1-carbonyl)phenyl]butanediamide
CID 91591128
N-[4-(1-aminobutyl)phenyl]-2-hydroxy-N'-(2-hydroxyethyl)-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]butanediamide
CID 90706980
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-4-(1-methyl-2-oxoquinolin-7-yl)-3-oxomorpholin-2-yl]acetamide
CID 58290388
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-(3,4-difluorophenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58182070
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 46222375
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-(4-tert-butylphenyl)-3-oxomorpholin-2-yl]-2-hydroxyacetamide;hydrochloride
CID 67222335
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-[(2R)-4-[1-(cyclopropylmethyl)-2-oxoquinolin-7-yl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide
CID 58290622
(2R)-N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[2-(2-oxopiperidin-1-yl)phenyl]morpholin-2-yl]acetamide
CID 58290285
methyl 2-[7-[2-[2-[(1-amino-3H-isoindol-5-yl)amino]-1-hydroxy-2-oxoethyl]-3-oxomorpholin-4-yl]-2-oxo-3,4-dihydroquinolin-1-yl]acetate
CID 75598241

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide?
The IUPAC name of N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide (CID 123731612) is N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide.
What is the SMILES notation for N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide?
The canonical SMILES for N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide is CN1CC=Cc2ccc(N(CCO)C(=O)CC(O)C(=O)Nc3ccc4c(c3)CN=C4N)cc21.
What is the InChIKey of N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide?
The InChIKey is OOECRVMNZPJQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-28-8-2-3-15-4-6-18(12-20(15)28)29(9-10-30)22(32)13-21(31)24(33)27-17-5-7-19-16(11-17)14-26-23(19)25/h2-7,11-12,21,30-31H,8-10,13-14H2,1H3,(H2,25,26)(H,27,33).
What are the key properties of N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide?
N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide has a molecular weight of 449.51 g/mol, XLogP of 1.08, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3H-isoindol-5-yl)-2-hydroxy-N'-(2-hydroxyethyl)-N'-(1-methyl-2H-quinolin-7-yl)butanediamide is sourced from PubChem (CID 123731612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).