(2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide

C24H31N5O3 — CID 71593216

IUPAC(2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
SMILESCOc1cc(NC(C)CCCNC(=O)[C@@H](CN)NC(O)=C2C=CC=C2)c2ncccc2c1
InChIInChI=1S/C24H31N5O3/c1-16(28-20-14-19(32-2)13-18-10-6-11-26-22(18)20)7-5-12-27-24(31)21(15-25)29-23(30)17-8-3-4-9-17/h3-4,6,8-11,13-14,16,21,28-30H,5,7,12,15,25H2,1-2H3,(H,27,31)/t16?,21-/m1/s1
InChIKeyRQQWBIZVOLUUQB-CAWMZFRYSA-N
MW437.54 g/mol
LogP2.75
Rot. Bonds11

About (2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide

(2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide (PubChem CID 71593216) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide.

Molecular Properties

Compound Name(2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
PubChem CID71593216
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Name(2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
SMILESCOc1cc(NC(C)CCCNC(=O)[C@@H](CN)NC(O)=C2C=CC=C2)c2ncccc2c1
InChIInChI=1S/C24H31N5O3/c1-16(28-20-14-19(32-2)13-18-10-6-11-26-22(18)20)7-5-12-27-24(31)21(15-25)29-23(30)17-8-3-4-9-17/h3-4,6,8-11,13-14,16,21,28-30H,5,7,12,15,25H2,1-2H3,(H,27,31)/t16?,21-/m1/s1
InChIKeyRQQWBIZVOLUUQB-CAWMZFRYSA-N
XLogP2.75
TPSA121.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide
CID 14370815
N,N'-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]oxamide;dihydrochloride
CID 90664753
(2R)-2-amino-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]pentanoic acid
CID 70681420
(2S)-2-[[(2S)-2,5-diaminopentanoyl]amino]-5-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-5-oxopentanoic acid
CID 70687680
3-N,5-N-bis[4-[(6-methoxyquinolin-8-yl)amino]pentyl]pyridine-3,5-dicarboxamide;hydrochloride
CID 53324732
(2S)-2,6-diamino-N-[(2S)-5-(diaminomethylideneamino)-1-[4-[(6-methoxyquinolin-8-yl)amino]pentylamino]-1-oxopentan-2-yl]hexanamide
CID 10650183
N'-hydroxy-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]butanediamide
CID 171352046
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]hexanamide
CID 10100694
1-[(4-chlorophenyl)-phenylmethyl]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]urea
CID 118713307
N-heptan-2-yl-6-methoxyquinolin-8-amine
CID 70828579
1-N,1-N-diethyl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine;urea
CID 21115016
1-[bis(4-methoxyphenyl)methylideneamino]-3-[4-[(6-methoxyquinolin-8-yl)amino]pentylcarbamoylamino]urea
CID 118713297

Frequently Asked Questions

What is the IUPAC name of (2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide?
The IUPAC name of (2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide (CID 71593216) is (2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide.
What is the SMILES notation for (2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide?
The canonical SMILES for (2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide is COc1cc(NC(C)CCCNC(=O)[C@@H](CN)NC(O)=C2C=CC=C2)c2ncccc2c1.
What is the InChIKey of (2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide?
The InChIKey is RQQWBIZVOLUUQB-CAWMZFRYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16(28-20-14-19(32-2)13-18-10-6-11-26-22(18)20)7-5-12-27-24(31)21(15-25)29-23(30)17-8-3-4-9-17/h3-4,6,8-11,13-14,16,21,28-30H,5,7,12,15,25H2,1-2H3,(H,27,31)/t16?,21-/m1/s1.
What are the key properties of (2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide?
(2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide has a molecular weight of 437.54 g/mol, XLogP of 2.75, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-amino-2-[[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]amino]-N-[4-[(6-methoxyquinolin-8-yl)amino]pentyl]propanamide is sourced from PubChem (CID 71593216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).