3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid

C27H27ClN4O3 — CID 71201834

IUPAC3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCc3c(ncnc3-c3cccc(C(=O)O)c3)C2=O)CC1
InChIInChI=1S/C27H27ClN4O3/c28-20-6-2-5-19(14-20)27(15-29)10-7-21(8-11-27)32-12-9-22-23(30-16-31-24(22)25(32)33)17-3-1-4-18(13-17)26(34)35/h1-6,13-14,16,21H,7-12,15,29H2,(H,34,35)
InChIKeyBIKWFNFYUHWXRV-UHFFFAOYSA-N
MW490.99 g/mol
LogP4.33
Rot. Bonds5

About 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid

3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid (PubChem CID 71201834) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid
PubChem CID71201834
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid
SMILESNCC1(c2cccc(Cl)c2)CCC(N2CCc3c(ncnc3-c3cccc(C(=O)O)c3)C2=O)CC1
InChIInChI=1S/C27H27ClN4O3/c28-20-6-2-5-19(14-20)27(15-29)10-7-21(8-11-27)32-12-9-22-23(30-16-31-24(22)25(32)33)17-3-1-4-18(13-17)26(34)35/h1-6,13-14,16,21H,7-12,15,29H2,(H,34,35)
InChIKeyBIKWFNFYUHWXRV-UHFFFAOYSA-N
XLogP4.33
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 71184591
3-[7-[4-(aminomethyl)-4-(3-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid
CID 70297989
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[1,5-a]pyrazin-8-one
CID 70296560
N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide
CID 71184637
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(4-fluorophenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
CID 89350383
ethyl 3-[7-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(3-chlorophenyl)cyclohexyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]benzoate
CID 69040017
4-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]benzamide;hydrochloride
CID 71184532
1-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-phenylpiperazin-2-one
CID 70295374
7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-3-(3-methylsulfonylphenyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-8-one;dihydrochloride
CID 89350331
2-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-6-phenylpyridazin-3-one;hydrochloride
CID 71184621
4-[(4S)-3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-4-methyl-2-oxoimidazolidin-1-yl]benzoic acid;hydrochloride
CID 71184314
5-[3-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-2-oxoimidazolidin-1-yl]thiophene-2-carboxylic acid;hydrochloride
CID 71184627

Frequently Asked Questions

What is the IUPAC name of 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid (CID 71201834) is 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid is NCC1(c2cccc(Cl)c2)CCC(N2CCc3c(ncnc3-c3cccc(C(=O)O)c3)C2=O)CC1.
What is the InChIKey of 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid?
The InChIKey is BIKWFNFYUHWXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c28-20-6-2-5-19(14-20)27(15-29)10-7-21(8-11-27)32-12-9-22-23(30-16-31-24(22)25(32)33)17-3-1-4-18(13-17)26(34)35/h1-6,13-14,16,21H,7-12,15,29H2,(H,34,35).
What are the key properties of 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid?
3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid has a molecular weight of 490.99 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 71201834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).