4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid

C27H30ClN3O3 — CID 56597841

IUPAC4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(CC(=O)N2CCc3c(n(Cc4ccc(Cl)cc4)c4ncccc34)C2)CC1
InChIInChI=1S/C27H30ClN3O3/c1-27(26(33)34)11-8-18(9-12-27)15-24(32)30-14-10-21-22-3-2-13-29-25(22)31(23(21)17-30)16-19-4-6-20(28)7-5-19/h2-7,13,18H,8-12,14-17H2,1H3,(H,33,34)
InChIKeySQLBIBOXQVEXBP-UHFFFAOYSA-N
MW480.01 g/mol
LogP5.29
Rot. Bonds5

About 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid

4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 56597841) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID56597841
Molecular FormulaC27H30ClN3O3
Molecular Weight480.01 g/mol
Exact Mass479.20
IUPAC Name4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(CC(=O)N2CCc3c(n(Cc4ccc(Cl)cc4)c4ncccc34)C2)CC1
InChIInChI=1S/C27H30ClN3O3/c1-27(26(33)34)11-8-18(9-12-27)15-24(32)30-14-10-21-22-3-2-13-29-25(22)31(23(21)17-30)16-19-4-6-20(28)7-5-19/h2-7,13,18H,8-12,14-17H2,1H3,(H,33,34)
InChIKeySQLBIBOXQVEXBP-UHFFFAOYSA-N
XLogP5.29
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.01
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-(3-((4-Chlorophenyl)methyl)-6-chloroimidazo(4,5-b)pyridin-2-yl)-3,3-dimethylbutanoic acid
CID 3086644
CID 56597976
CID 56597976
example 31 (24) [WO2012005227]
CID 68050761
1-{3-[6-Chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridine-3-yl]-1-oxopropyl}-4-(phenylmethyl)-4-piperidinol
CID 10142159
1-{3-[5-Chloro-2-(4-chlorophenyl)-1-methyl-1H-pyrrolo[2,3-b]pyridine-3-yl]-1-oxopropyl}-4-(phenylmethyl)-4-piperidinol
CID 10186401
2-[5-(4-Chlorophenyl)sulfanyl-4-propan-2-yl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 44591457
3-(2-Chlorophenyl)-3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]propanoic acid
CID 10527435
2-[1-[(2-Chlorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11536944
2-[1-[(4-Chlorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11573244
2-[1-[(3-Chlorophenyl)methyl]-2-methylpyrrolo[2,3-b]pyridin-3-yl]acetic acid
CID 11709441
4-[3-(4-Chloro-benzyl)-3H-imidazo[4,5-b]pyridin-2-yl]-3,3-dimethyl-butyric acid
CID 14953114
2-((R)-8-((S)-2-(4-fluorophenyl)-N-methylpropanamido)-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-5-yl)acetic acid
CID 45109984

Frequently Asked Questions

What is the IUPAC name of 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid (CID 56597841) is 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(CC(=O)N2CCc3c(n(Cc4ccc(Cl)cc4)c4ncccc34)C2)CC1.
What is the InChIKey of 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is SQLBIBOXQVEXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-27(26(33)34)11-8-18(9-12-27)15-24(32)30-14-10-21-22-3-2-13-29-25(22)31(23(21)17-30)16-19-4-6-20(28)7-5-19/h2-7,13,18H,8-12,14-17H2,1H3,(H,33,34).
What are the key properties of 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid?
4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 480.01 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[8-[(4-chlorophenyl)methyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl]-2-oxoethyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 56597841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).