3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate

C31H28ClN7O5 — CID 87120995

IUPAC3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(Cl)ncnc12.NC(=O)c1cccc2c(NC3CN(C(=O)O)CCC3c3ccccc3)ncnc12
InChIInChI=1S/C21H21N5O3.C10H7ClN2O2/c22-19(27)15-7-4-8-16-18(15)23-12-24-20(16)25-17-11-26(21(28)29)10-9-14(17)13-5-2-1-3-6-13;1-15-10(14)7-4-2-3-6-8(7)12-5-13-9(6)11/h1-8,12,14,17H,9-11H2,(H2,22,27)(H,28,29)(H,23,24,25);2-5H,1H3
InChIKeyAVIACNZTAPXDMP-UHFFFAOYSA-N
MW614.06 g/mol
LogP4.75
Rot. Bonds5

About 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate

3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate (PubChem CID 87120995) has the molecular formula C31H28ClN7O5 and a molecular weight of 614.06 g/mol. Its IUPAC name is 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate.

Molecular Properties

Compound Name3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate
PubChem CID87120995
Molecular FormulaC31H28ClN7O5
Molecular Weight614.06 g/mol
Exact Mass613.18
IUPAC Name3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate
SMILESCOC(=O)c1cccc2c(Cl)ncnc12.NC(=O)c1cccc2c(NC3CN(C(=O)O)CCC3c3ccccc3)ncnc12
InChIInChI=1S/C21H21N5O3.C10H7ClN2O2/c22-19(27)15-7-4-8-16-18(15)23-12-24-20(16)25-17-11-26(21(28)29)10-9-14(17)13-5-2-1-3-6-13;1-15-10(14)7-4-2-3-6-8(7)12-5-13-9(6)11/h1-8,12,14,17H,9-11H2,(H2,22,27)(H,28,29)(H,23,24,25);2-5H,1H3
InChIKeyAVIACNZTAPXDMP-UHFFFAOYSA-N
XLogP4.75
TPSA173.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.06
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate?
The IUPAC name of 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate (CID 87120995) is 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate.
What is the SMILES notation for 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate?
The canonical SMILES for 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate is COC(=O)c1cccc2c(Cl)ncnc12.NC(=O)c1cccc2c(NC3CN(C(=O)O)CCC3c3ccccc3)ncnc12.
What is the InChIKey of 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate?
The InChIKey is AVIACNZTAPXDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3.C10H7ClN2O2/c22-19(27)15-7-4-8-16-18(15)23-12-24-20(16)25-17-11-26(21(28)29)10-9-14(17)13-5-2-1-3-6-13;1-15-10(14)7-4-2-3-6-8(7)12-5-13-9(6)11/h1-8,12,14,17H,9-11H2,(H2,22,27)(H,28,29)(H,23,24,25);2-5H,1H3.
What are the key properties of 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate?
3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate has a molecular weight of 614.06 g/mol, XLogP of 4.75, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-carbamoylquinazolin-4-yl)amino]-4-phenylpiperidine-1-carboxylic acid;methyl 4-chloroquinazoline-8-carboxylate is sourced from PubChem (CID 87120995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).