sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid

C23H22ClN5NaO3+ — CID 21184022

IUPACsodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CNc2nc(N3CCC(C(=O)O)CC3)nc3ccc(C#N)cc23)cc1Cl.[Na+]
InChIInChI=1S/C23H22ClN5O3.Na/c1-32-20-5-3-15(11-18(20)24)13-26-21-17-10-14(12-25)2-4-19(17)27-23(28-21)29-8-6-16(7-9-29)22(30)31;/h2-5,10-11,16H,6-9,13H2,1H3,(H,30,31)(H,26,27,28);/q;+1
InChIKeyXIXSNPLNPLBVSQ-UHFFFAOYSA-N
MW474.90 g/mol
LogP1.08
Rot. Bonds6

About sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid

sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid (PubChem CID 21184022) has the molecular formula C23H22ClN5NaO3+ and a molecular weight of 474.90 g/mol. Its IUPAC name is sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Namesodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
PubChem CID21184022
Molecular FormulaC23H22ClN5NaO3+
Molecular Weight474.90 g/mol
Exact Mass474.13
IUPAC Namesodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CNc2nc(N3CCC(C(=O)O)CC3)nc3ccc(C#N)cc23)cc1Cl.[Na+]
InChIInChI=1S/C23H22ClN5O3.Na/c1-32-20-5-3-15(11-18(20)24)13-26-21-17-10-14(12-25)2-4-19(17)27-23(28-21)29-8-6-16(7-9-29)22(30)31;/h2-5,10-11,16H,6-9,13H2,1H3,(H,30,31)(H,26,27,28);/q;+1
InChIKeyXIXSNPLNPLBVSQ-UHFFFAOYSA-N
XLogP1.08
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.90
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-2-yl]piperidine-4-carboxylic acid
CID 21183949
ethyl 1-[6-chloro-4-[(3-chloro-4-methoxyphenyl)methylamino]quinazolin-2-yl]piperidine-4-carboxylate;hydrochloride
CID 21184061
1-[1-[(3-chloro-4-methoxyphenyl)methylamino]-7-cyanophthalazin-5-yl]piperidine-4-carboxamide
CID 11799164
ethyl 1-[3-amino-4-[(3-chloro-4-methoxyphenyl)methyl]-6-cyanoquinolin-2-yl]piperidine-4-carboxylate
CID 152694766
4-[(3-chloro-4-methoxyphenyl)methylamino]-3-(thiomorpholine-4-carbonyl)quinoline-6-carbonitrile
CID 70010538
4-[(3-chloro-4-methoxyphenyl)methylamino]-1-[4-(2-hydroxyethyl)piperidin-1-yl]phthalazine-6-carbonitrile;hydrochloride
CID 22004411
3-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinolin-3-yl]propanoic acid
CID 22601640
1-[6-chloro-4-[(3,4-dichlorophenyl)methylamino]thieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289716
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-nitrophthalazin-1-yl]piperidine-4-carboxylic acid;hydrochloride
CID 22004377
4-(1,3-benzodioxol-5-ylmethylamino)-2-morpholin-4-ylquinazoline-6-carbonitrile
CID 21184038
1-[4-[(3,4-dimethoxyphenyl)methylamino]-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylic acid
CID 23289757
4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyano-N-ethyl-N-(1-ethylpyrrolidin-3-yl)quinoline-3-carboxamide
CID 59625221

Frequently Asked Questions

What is the IUPAC name of sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid (CID 21184022) is sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid is COc1ccc(CNc2nc(N3CCC(C(=O)O)CC3)nc3ccc(C#N)cc23)cc1Cl.[Na+].
What is the InChIKey of sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid?
The InChIKey is XIXSNPLNPLBVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O3.Na/c1-32-20-5-3-15(11-18(20)24)13-26-21-17-10-14(12-25)2-4-19(17)27-23(28-21)29-8-6-16(7-9-29)22(30)31;/h2-5,10-11,16H,6-9,13H2,1H3,(H,30,31)(H,26,27,28);/q;+1.
What are the key properties of sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid?
sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid has a molecular weight of 474.90 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-cyanoquinazolin-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 21184022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).