tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate

C31H34N6O5 — CID 18378660

IUPACtert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate
SMILESCOc1cc(C(=O)N2CCCN(C)c3ncccc32)ccc1C(=O)Nc1cccc2c1nc(C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C31H34N6O5/c1-19-33-26-22(10-7-11-23(26)37(19)30(40)42-31(2,3)4)34-28(38)21-14-13-20(18-25(21)41-6)29(39)36-17-9-16-35(5)27-24(36)12-8-15-32-27/h7-8,10-15,18H,9,16-17H2,1-6H3,(H,34,38)
InChIKeyCLPYHOIQWCQYKX-UHFFFAOYSA-N
MW570.65 g/mol
LogP5.27
Rot. Bonds4

About tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate

tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate (PubChem CID 18378660) has the molecular formula C31H34N6O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate
PubChem CID18378660
Molecular FormulaC31H34N6O5
Molecular Weight570.65 g/mol
Exact Mass570.26
IUPAC Nametert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate
SMILESCOc1cc(C(=O)N2CCCN(C)c3ncccc32)ccc1C(=O)Nc1cccc2c1nc(C)n2C(=O)OC(C)(C)C
InChIInChI=1S/C31H34N6O5/c1-19-33-26-22(10-7-11-23(26)37(19)30(40)42-31(2,3)4)34-28(38)21-14-13-20(18-25(21)41-6)29(39)36-17-9-16-35(5)27-24(36)12-8-15-32-27/h7-8,10-15,18H,9,16-17H2,1-6H3,(H,34,38)
InChIKeyCLPYHOIQWCQYKX-UHFFFAOYSA-N
XLogP5.27
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate with MolForge

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Related Compounds

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CID 18378691
4-[[2-methoxy-4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)benzoyl]amino]-N,N-dimethyl-1H-benzimidazole-2-carboxamide
CID 18378624
4-(2,3-dimethyl-4,5,6,7-tetrahydrothieno[2,3-b]azepine-8-carbonyl)-2-methoxy-N-(2-methyl-1H-benzimidazol-4-yl)benzamide
CID 18378656
(3-methoxy-4-methylphenyl)-(1-methyl-2,3-dihydropyrazino[2,3-b]quinoxalin-4-yl)methanone
CID 30372626
3-methoxy-N-quinolin-8-ylnaphthalene-2-carboxamide
CID 952605
tert-butyl 4-(3-methoxy-2-pyridinyl)piperazine-1-carboxylate
CID 70571171
3,4-dihydro-2H-quinolin-1-yl-(3-methoxy-4-methylphenyl)methanone
CID 51229053
methyl 2-[(4-methyl-2,3-dihydropyrido[2,3-b]pyrazine-1-carbonyl)amino]benzoate
CID 53071730
methyl 4-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-[(2-nitrobenzoyl)amino]benzoate
CID 23120363
4-(3,4-dimethoxybenzoyl)-N-quinolin-8-ylpiperazine-1-carboxamide
CID 55695804
2,4-dimethoxy-N-(2-piperidin-1-ylphenyl)benzamide
CID 6457289
tert-butyl (2S)-2-(quinolin-8-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 69444585

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate (CID 18378660) is tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate is COc1cc(C(=O)N2CCCN(C)c3ncccc32)ccc1C(=O)Nc1cccc2c1nc(C)n2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate?
The InChIKey is CLPYHOIQWCQYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O5/c1-19-33-26-22(10-7-11-23(26)37(19)30(40)42-31(2,3)4)34-28(38)21-14-13-20(18-25(21)41-6)29(39)36-17-9-16-35(5)27-24(36)12-8-15-32-27/h7-8,10-15,18H,9,16-17H2,1-6H3,(H,34,38).
What are the key properties of tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate?
tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate has a molecular weight of 570.65 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-methoxy-4-(5-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4]diazepine-1-carbonyl)benzoyl]amino]-2-methylbenzimidazole-1-carboxylate is sourced from PubChem (CID 18378660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).