(3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C36H37ClN6O4 — CID 163910591

IUPAC(3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CC(C)NC3)c1Cl
InChIInChI=1S/C36H37ClN6O4/c1-19-13-22(17-43-12-11-23(18-43)36(45)46)15-28-32(19)47-35(41-28)25-8-5-7-24(21(25)3)26-9-6-10-27(31(26)37)40-34(44)33-39-29-16-38-20(2)14-30(29)42(33)4/h5-10,13,15,20,23,38H,11-12,14,16-18H2,1-4H3,(H,40,44)(H,45,46)/t20?,23-/m1/s1
InChIKeyQRSMNEWEWHDIKW-GWQXNCQPSA-N
MW653.18 g/mol
LogP6.36
Rot. Bonds7

About (3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 163910591) has the molecular formula C36H37ClN6O4 and a molecular weight of 653.18 g/mol. Its IUPAC name is (3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID163910591
Molecular FormulaC36H37ClN6O4
Molecular Weight653.18 g/mol
Exact Mass652.26
IUPAC Name(3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CC(C)NC3)c1Cl
InChIInChI=1S/C36H37ClN6O4/c1-19-13-22(17-43-12-11-23(18-43)36(45)46)15-28-32(19)47-35(41-28)25-8-5-7-24(21(25)3)26-9-6-10-27(31(26)37)40-34(44)33-39-29-16-38-20(2)14-30(29)42(33)4/h5-10,13,15,20,23,38H,11-12,14,16-18H2,1-4H3,(H,40,44)(H,45,46)/t20?,23-/m1/s1
InChIKeyQRSMNEWEWHDIKW-GWQXNCQPSA-N
XLogP6.36
TPSA125.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.18
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[2-[3-[2-chloro-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylic acid
CID 135148127
(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-[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-[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
4-[[2-[[2-chloro-3-[3-[7-cyano-5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl]methyl]cyclohexane-1-carboxylic acid
CID 135148087
1-[[7-chloro-2-[3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135147921
tert-butyl 2-[[2-chloro-3-[3-[7-cyano-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 135176875
(2S)-1-[[2-[3-[2-chloro-3-[(5-formylpyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]piperidine-2-carboxylic acid
CID 149030152
(3R)-1-[[2-[3-[2-chloro-3-[[5-(2-hydroxyethyl)-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl]sulfanyl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 175924629
N-[2-chloro-3-[3-[7-chloro-5-[(3-hydroxypyrrolidin-1-yl)methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formyl-1-methyl-2-oxopyridine-3-carboxamide
CID 135148192
(3R)-1-[[2-[2-methyl-3-[2-methyl-3-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine-2-carbonylamino)phenyl]phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]methyl]pyrrolidine-3-carboxylic acid
CID 166672883
N-[2-chloro-3-[3-[7-chloro-5-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-yl]-2-methylphenyl]phenyl]-5-formylpyridine-2-carboxamide
CID 135176339

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 163910591) is (3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@@H](C(=O)O)C4)cc(C)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CC(C)NC3)c1Cl.
What is the InChIKey of (3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QRSMNEWEWHDIKW-GWQXNCQPSA-N. The full InChI is InChI=1S/C36H37ClN6O4/c1-19-13-22(17-43-12-11-23(18-43)36(45)46)15-28-32(19)47-35(41-28)25-8-5-7-24(21(25)3)26-9-6-10-27(31(26)37)40-34(44)33-39-29-16-38-20(2)14-30(29)42(33)4/h5-10,13,15,20,23,38H,11-12,14,16-18H2,1-4H3,(H,40,44)(H,45,46)/t20?,23-/m1/s1.
What are the key properties of (3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?
(3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 653.18 g/mol, XLogP of 6.36, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[2-[3-[2-chloro-3-[(1,6-dimethyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]-2-methylphenyl]-7-methyl-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 163910591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).