N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

C31H30Cl2N6O2 — CID 175136425

IUPACN-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
SMILESCc1c(-c2nc3cc(C(C)N)cc(Cl)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl
InChIInChI=1S/C31H30Cl2N6O2/c1-16-19(7-5-8-20(16)31-37-24-14-18(17(2)34)13-22(32)28(24)41-31)21-9-6-10-23(27(21)33)36-30(40)29-35-25-15-38(3)12-11-26(25)39(29)4/h5-10,13-14,17H,11-12,15,34H2,1-4H3,(H,36,40)
InChIKeyRPRMKIBEFLKJMW-UHFFFAOYSA-N
MW589.53 g/mol
LogP6.77
Rot. Bonds5

About N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide

N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (PubChem CID 175136425) has the molecular formula C31H30Cl2N6O2 and a molecular weight of 589.53 g/mol. Its IUPAC name is N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
PubChem CID175136425
Molecular FormulaC31H30Cl2N6O2
Molecular Weight589.53 g/mol
Exact Mass588.18
IUPAC NameN-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
SMILESCc1c(-c2nc3cc(C(C)N)cc(Cl)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl
InChIInChI=1S/C31H30Cl2N6O2/c1-16-19(7-5-8-20(16)31-37-24-14-18(17(2)34)13-22(32)28(24)41-31)21-9-6-10-23(27(21)33)36-30(40)29-35-25-15-38(3)12-11-26(25)39(29)4/h5-10,13-14,17H,11-12,15,34H2,1-4H3,(H,36,40)
InChIKeyRPRMKIBEFLKJMW-UHFFFAOYSA-N
XLogP6.77
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.53
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[2-chloro-3-[3-(5-formyl-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl)-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 170080697
N-[3-[2-chloro-3-[[5-(2-hydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 135146551
N-[3-[2-chloro-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 135165143
2-[2-[[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]acetic acid
CID 135146602
N-[2-chloro-3-[3-[[5-(2,3-dihydroxypropyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 135146552
1-[[2-[3-[2-chloro-3-[[5-[(2R)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 135148203
N-[3-(3-formamido-2-methylphenyl)-2-methylphenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 156575281
(3R)-1-[[7-chloro-2-[5-[3-[[5-[(2S)-2-hydroxypropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-methylphenyl]-4-methyl-3-pyridinyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 166672790
1-[2-[2-[3-[2-chloro-3-[(1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-5-yl]-2-oxoethyl]-3-methylpyrrolidine-3-carboxylic acid
CID 135146565
2-[[3-[3-[7-cyano-5-(hydroxymethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylic acid
CID 135148316
N-[2-chloro-3-[3-[7-cyano-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carboxamide
CID 135176309
N-[2-chloro-3-[3-[[5-formyl-4-(methoxymethyl)pyridine-2-carbonyl]amino]-2-methylphenyl]phenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide
CID 172702696

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The IUPAC name of N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide (CID 175136425) is N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is Cc1c(-c2nc3cc(C(C)N)cc(Cl)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C)C3)c1Cl.
What is the InChIKey of N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
The InChIKey is RPRMKIBEFLKJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30Cl2N6O2/c1-16-19(7-5-8-20(16)31-37-24-14-18(17(2)34)13-22(32)28(24)41-31)21-9-6-10-23(27(21)33)36-30(40)29-35-25-15-38(3)12-11-26(25)39(29)4/h5-10,13-14,17H,11-12,15,34H2,1-4H3,(H,36,40).
What are the key properties of N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide?
N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide has a molecular weight of 589.53 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[5-(1-aminoethyl)-7-chloro-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-chlorophenyl]-1,5-dimethyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carboxamide is sourced from PubChem (CID 175136425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).