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

C40H42ClN7O4 — CID 135176875

IUPACtert-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
SMILESCc1c(-c2nc3cc(CN4CCC(C)C4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)c1Cl
InChIInChI=1S/C40H42ClN7O4/c1-23-13-15-47(20-23)21-25-17-26(19-42)35-31(18-25)45-38(51-35)28-10-7-9-27(24(28)2)29-11-8-12-30(34(29)41)44-37(49)36-43-32-22-48(16-14-33(32)46(36)6)39(50)52-40(3,4)5/h7-12,17-18,23H,13-16,20-22H2,1-6H3,(H,44,49)
InChIKeyPQBYLGFNNNCQRJ-UHFFFAOYSA-N
MW720.27 g/mol
LogP8.12
Rot. Bonds6

About 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

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 (PubChem CID 135176875) has the molecular formula C40H42ClN7O4 and a molecular weight of 720.27 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID135176875
Molecular FormulaC40H42ClN7O4
Molecular Weight720.27 g/mol
Exact Mass719.30
IUPAC Nametert-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
SMILESCc1c(-c2nc3cc(CN4CCC(C)C4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)c1Cl
InChIInChI=1S/C40H42ClN7O4/c1-23-13-15-47(20-23)21-25-17-26(19-42)35-31(18-25)45-38(51-35)28-10-7-9-27(24(28)2)29-11-8-12-30(34(29)41)44-37(49)36-43-32-22-48(16-14-33(32)46(36)6)39(50)52-40(3,4)5/h7-12,17-18,23H,13-16,20-22H2,1-6H3,(H,44,49)
InChIKeyPQBYLGFNNNCQRJ-UHFFFAOYSA-N
XLogP8.12
TPSA129.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.27
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-[[2-[3-[2-chloro-3-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 135148604
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
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-[[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
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
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
(3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135146799
2-[3-[3-[5-[2-(4-hydroxypiperidin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 139338520
tert-butyl 2-[[3-[3-[[3-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 135145883
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c(-c2nc3cc(CN4CCC(C)C4)cc(C#N)c3o2)cccc1-c1cccc(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)c1Cl.
What is the InChIKey of 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?
The InChIKey is PQBYLGFNNNCQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42ClN7O4/c1-23-13-15-47(20-23)21-25-17-26(19-42)35-31(18-25)45-38(51-35)28-10-7-9-27(24(28)2)29-11-8-12-30(34(29)41)44-37(49)36-43-32-22-48(16-14-33(32)46(36)6)39(50)52-40(3,4)5/h7-12,17-18,23H,13-16,20-22H2,1-6H3,(H,44,49).
What are the key properties of 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?
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 has a molecular weight of 720.27 g/mol, XLogP of 8.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135176875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).