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

C27H29ClN4O3 — CID 70297989

IUPAC3-[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
SMILESNCC1(C2C=C(Cl)C=CC2)CCC(N2CCc3c(ncnc3-c3cccc(C(=O)O)c3)C2=O)CC1
InChIInChI=1S/C27H29ClN4O3/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/h1-4,6,13-14,16,19,21H,5,7-12,15,29H2,(H,34,35)
InChIKeyHLYOUEIAFALORF-UHFFFAOYSA-N
MW493.01 g/mol
LogP4.43
Rot. Bonds5

About 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

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 (PubChem CID 70297989) has the molecular formula C27H29ClN4O3 and a molecular weight of 493.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID70297989
Molecular FormulaC27H29ClN4O3
Molecular Weight493.01 g/mol
Exact Mass492.19
IUPAC Name3-[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
SMILESNCC1(C2C=C(Cl)C=CC2)CCC(N2CCc3c(ncnc3-c3cccc(C(=O)O)c3)C2=O)CC1
InChIInChI=1S/C27H29ClN4O3/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/h1-4,6,13-14,16,19,21H,5,7-12,15,29H2,(H,34,35)
InChIKeyHLYOUEIAFALORF-UHFFFAOYSA-N
XLogP4.43
TPSA109.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.01
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

3-[7-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid
CID 71201834
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
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
3-[4-[(5-propan-2-yl-1,2,4-triazol-1-yl)methyl]phenyl]benzoic acid
CID 70275736
3-([1,2,4]triazolo[1,5-a]pyrazin-8-yl)benzoic acid
CID 167894943
N-[3-[6-[4-(aminomethyl)-4-(3-chlorophenyl)cyclohexyl]-5-oxo-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]phenyl]methanesulfonamide
CID 71184637
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[3-[[(3S)-pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 124979752
3-(7-amino-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)benzoic acid
CID 117158698
3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid
CID 139724557
4-[3,5-dichloro-4-[[(3R)-1-(4,4-difluorocyclohexyl)-2-oxopyrrolidin-3-yl]methyl]phenyl]benzoic acid
CID 59515433
3-[6-(1-acetylpiperidin-3-yl)-3-pyridinyl]benzoic acid
CID 110112133

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCC1(C2C=C(Cl)C=CC2)CCC(N2CCc3c(ncnc3-c3cccc(C(=O)O)c3)C2=O)CC1.
What is the InChIKey of 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?
The InChIKey is HLYOUEIAFALORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN4O3/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/h1-4,6,13-14,16,19,21H,5,7-12,15,29H2,(H,34,35).
What are the key properties of 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?
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 has a molecular weight of 493.01 g/mol, XLogP of 4.43, 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-chlorocyclohexa-2,4-dien-1-yl)cyclohexyl]-8-oxo-5,6-dihydropyrido[3,4-d]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 70297989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).