4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

C32H38ClN5O3 — CID 146252941

IUPAC4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCNc1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCN(CCC35CCC(C(=O)O)(CC3)C5)C4)c2C)c1Cl
InChIInChI=1S/C32H38ClN5O3/c1-20-21(22-7-5-9-24(34-2)27(22)33)6-4-8-23(20)36-29(39)28-35-25-18-38(16-10-26(25)37(28)3)17-15-31-11-13-32(19-31,14-12-31)30(40)41/h4-9,34H,10-19H2,1-3H3,(H,36,39)(H,40,41)
InChIKeyRKPNRABLBMNRQJ-UHFFFAOYSA-N
MW576.14 g/mol
LogP6.13
Rot. Bonds8

About 4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid

4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (PubChem CID 146252941) has the molecular formula C32H38ClN5O3 and a molecular weight of 576.14 g/mol. Its IUPAC name is 4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
PubChem CID146252941
Molecular FormulaC32H38ClN5O3
Molecular Weight576.14 g/mol
Exact Mass575.27
IUPAC Name4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid
SMILESCNc1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCN(CCC35CCC(C(=O)O)(CC3)C5)C4)c2C)c1Cl
InChIInChI=1S/C32H38ClN5O3/c1-20-21(22-7-5-9-24(34-2)27(22)33)6-4-8-23(20)36-29(39)28-35-25-18-38(16-10-26(25)37(28)3)17-15-31-11-13-32(19-31,14-12-31)30(40)41/h4-9,34H,10-19H2,1-3H3,(H,36,39)(H,40,41)
InChIKeyRKPNRABLBMNRQJ-UHFFFAOYSA-N
XLogP6.13
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The IUPAC name of 4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid (CID 146252941) is 4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The canonical SMILES for 4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is CNc1cccc(-c2cccc(NC(=O)c3nc4c(n3C)CCN(CCC35CCC(C(=O)O)(CC3)C5)C4)c2C)c1Cl.
What is the InChIKey of 4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
The InChIKey is RKPNRABLBMNRQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38ClN5O3/c1-20-21(22-7-5-9-24(34-2)27(22)33)6-4-8-23(20)36-29(39)28-35-25-18-38(16-10-26(25)37(28)3)17-15-31-11-13-32(19-31,14-12-31)30(40)41/h4-9,34H,10-19H2,1-3H3,(H,36,39)(H,40,41).
What are the key properties of 4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid?
4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid has a molecular weight of 576.14 g/mol, XLogP of 6.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[3-[2-chloro-3-(methylamino)phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]ethyl]bicyclo[2.2.1]heptane-1-carboxylic acid is sourced from PubChem (CID 146252941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).