tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate

C29H32ClN7O6 — CID 21072716

IUPACtert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Cl)cn2)c(NC(=O)c2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)nn2)c1
InChIInChI=1S/C29H32ClN7O6/c1-29(2,3)43-28(41)37-13-5-12-36(14-15-37)24-11-9-21(34-35-24)26(39)32-22-16-18(27(40)42-4)6-8-20(22)25(38)33-23-10-7-19(30)17-31-23/h6-11,16-17H,5,12-15H2,1-4H3,(H,32,39)(H,31,33,38)
InChIKeySFXQOPKWDIUWIS-UHFFFAOYSA-N
MW610.07 g/mol
LogP4.26
Rot. Bonds6

About tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate (PubChem CID 21072716) has the molecular formula C29H32ClN7O6 and a molecular weight of 610.07 g/mol. Its IUPAC name is tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate
PubChem CID21072716
Molecular FormulaC29H32ClN7O6
Molecular Weight610.07 g/mol
Exact Mass609.21
IUPAC Nametert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc(Cl)cn2)c(NC(=O)c2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)nn2)c1
InChIInChI=1S/C29H32ClN7O6/c1-29(2,3)43-28(41)37-13-5-12-36(14-15-37)24-11-9-21(34-35-24)26(39)32-22-16-18(27(40)42-4)6-8-20(22)25(38)33-23-10-7-19(30)17-31-23/h6-11,16-17H,5,12-15H2,1-4H3,(H,32,39)(H,31,33,38)
InChIKeySFXQOPKWDIUWIS-UHFFFAOYSA-N
XLogP4.26
TPSA155.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.07
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[5-(4-acetyl-1,4-diazepan-1-yl)pyrazine-2-carbonyl]amino]-4-[(5-chloro-2-pyridinyl)carbamoyl]benzoic acid
CID 58780361
tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 21075308
tert-butyl 4-[5-[[4-chloro-2-[(5-methyl-2-pyridinyl)carbamoyl]phenyl]carbamoyl]pyrazin-2-yl]-1,4-diazepane-1-carboxylate
CID 21072692
methyl 3-[[6-(azepan-1-yl)pyridazine-3-carbonyl]amino]-4-chlorobenzoate
CID 109126408
tert-butyl 4-[[4-[[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]phenyl]methyl]piperazine-1-carboxylate
CID 20747516
tert-butyl 4-[(1E,3Z)-1,4-diamino-5-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-methylanilino]-5-oxopenta-1,3-dienyl]-1,4-diazepane-1-carboxylate
CID 142112034
methyl 4-[(5-chloro-2-pyridinyl)carbamoyl]-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]benzoate
CID 20597988
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxyphenyl]-6-(1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 10184349
tert-butyl 4-[2-[[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]carbamoyl]-5-phenylmethoxyphenoxy]piperidine-1-carboxylate
CID 68532666
tert-butyl 4-[6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate
CID 21072671
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-3-pyridinyl]-6-(1,4-diazepan-1-yl)pyridazine-3-carboxamide
CID 21072732

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate (CID 21072716) is tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate is COC(=O)c1ccc(C(=O)Nc2ccc(Cl)cn2)c(NC(=O)c2ccc(N3CCCN(C(=O)OC(C)(C)C)CC3)nn2)c1.
What is the InChIKey of tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is SFXQOPKWDIUWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O6/c1-29(2,3)43-28(41)37-13-5-12-36(14-15-37)24-11-9-21(34-35-24)26(39)32-22-16-18(27(40)42-4)6-8-20(22)25(38)33-23-10-7-19(30)17-31-23/h6-11,16-17H,5,12-15H2,1-4H3,(H,32,39)(H,31,33,38).
What are the key properties of tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 610.07 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-5-methoxycarbonylphenyl]carbamoyl]pyridazin-3-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 21072716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).