tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C36H42ClN9O5 — CID 175388189

IUPACtert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCc1c(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)cccc1-c1nccc(NC(=O)c2nc3c(n2C)CCN(C2COC2)C3)c1Cl
InChIInChI=1S/C36H42ClN9O5/c1-20-22(8-7-9-23(20)41-33(47)31-40-26-17-46(15-12-28(26)44(31)6)35(49)51-36(2,3)4)30-29(37)24(10-13-38-30)42-34(48)32-39-25-16-45(21-18-50-19-21)14-11-27(25)43(32)5/h7-10,13,21H,11-12,14-19H2,1-6H3,(H,41,47)(H,38,42,48)
InChIKeyPPNWBUODHILKTO-UHFFFAOYSA-N
MW716.24 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 175388189) has the molecular formula C36H42ClN9O5 and a molecular weight of 716.24 g/mol. Its IUPAC name is tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID175388189
Molecular FormulaC36H42ClN9O5
Molecular Weight716.24 g/mol
Exact Mass715.30
IUPAC Nametert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCc1c(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)cccc1-c1nccc(NC(=O)c2nc3c(n2C)CCN(C2COC2)C3)c1Cl
InChIInChI=1S/C36H42ClN9O5/c1-20-22(8-7-9-23(20)41-33(47)31-40-26-17-46(15-12-28(26)44(31)6)35(49)51-36(2,3)4)30-29(37)24(10-13-38-30)42-34(48)32-39-25-16-45(21-18-50-19-21)14-11-27(25)43(32)5/h7-10,13,21H,11-12,14-19H2,1-6H3,(H,41,47)(H,38,42,48)
InChIKeyPPNWBUODHILKTO-UHFFFAOYSA-N
XLogP4.73
TPSA148.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.24
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 175388189) is tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is Cc1c(NC(=O)c2nc3c(n2C)CCN(C(=O)OC(C)(C)C)C3)cccc1-c1nccc(NC(=O)c2nc3c(n2C)CCN(C2COC2)C3)c1Cl.
What is the InChIKey of tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is PPNWBUODHILKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42ClN9O5/c1-20-22(8-7-9-23(20)41-33(47)31-40-26-17-46(15-12-28(26)44(31)6)35(49)51-36(2,3)4)30-29(37)24(10-13-38-30)42-34(48)32-39-25-16-45(21-18-50-19-21)14-11-27(25)43(32)5/h7-10,13,21H,11-12,14-19H2,1-6H3,(H,41,47)(H,38,42,48).
What are the key properties of tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 716.24 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[3-chloro-4-[[1-methyl-5-(oxetan-3-yl)-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]-2-pyridinyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 175388189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).