benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate

C39H49N7O5 — CID 176639276

IUPACbenzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2C1CCN(C(=O)C2CC(OC3CCN(C(=O)OCc4ccccc4)CC3)C2)CC1
InChIInChI=1S/C39H49N7O5/c40-37-35(22-34(41-42-37)33-8-4-5-9-36(33)47)45-23-29-10-11-30(24-45)46(29)28-12-16-43(17-13-28)38(48)27-20-32(21-27)51-31-14-18-44(19-15-31)39(49)50-25-26-6-2-1-3-7-26/h1-9,22,27-32,47H,10-21,23-25H2,(H2,40,42)
InChIKeyKCMNAWILTNKBMA-UHFFFAOYSA-N
MW695.87 g/mol
LogP4.67
Rot. Bonds8

About benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate

benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate (PubChem CID 176639276) has the molecular formula C39H49N7O5 and a molecular weight of 695.87 g/mol. Its IUPAC name is benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate
PubChem CID176639276
Molecular FormulaC39H49N7O5
Molecular Weight695.87 g/mol
Exact Mass695.38
IUPAC Namebenzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate
SMILESNc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2C1CCN(C(=O)C2CC(OC3CCN(C(=O)OCc4ccccc4)CC3)C2)CC1
InChIInChI=1S/C39H49N7O5/c40-37-35(22-34(41-42-37)33-8-4-5-9-36(33)47)45-23-29-10-11-30(24-45)46(29)28-12-16-43(17-13-28)38(48)27-20-32(21-27)51-31-14-18-44(19-15-31)39(49)50-25-26-6-2-1-3-7-26/h1-9,22,27-32,47H,10-21,23-25H2,(H2,40,42)
InChIKeyKCMNAWILTNKBMA-UHFFFAOYSA-N
XLogP4.67
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.87
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-2-yl]piperidine-1-carboxylate
CID 176639362
benzyl 4-[[3-[(1S,5R)-3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]phenyl]methyl]piperazine-1-carboxylate
CID 170625891
1-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidine-5-carbonyl]piperidine-4-carboxylic acid
CID 155391015
benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 170625819
tert-butyl 4-[2-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate
CID 163401436
methyl 3-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]cyclobutane-1-carboxylate
CID 176639266
benzyl 4-[3-(4-hydroxypiperidin-1-yl)cyclobutyl]oxypiperidine-1-carboxylate
CID 166077458
benzyl 4-[3-[(1R,5S)-3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]-N-methylanilino]piperidine-1-carboxylate
CID 170625195
2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
CID 137029391
2-[5-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-6-aminopyridazin-3-yl]phenol
CID 137029430
tert-butyl 4-[3-[2-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]pyrazol-1-yl]ethoxy]cyclobutyl]oxypiperidine-1-carboxylate
CID 139546226
4-(1-phenylmethoxycarbonylpiperidine-4-carbonyl)piperazine-1-carboxylic acid
CID 139534540

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate (CID 176639276) is benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2C1CCN(C(=O)C2CC(OC3CCN(C(=O)OCc4ccccc4)CC3)C2)CC1.
What is the InChIKey of benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate?
The InChIKey is KCMNAWILTNKBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49N7O5/c40-37-35(22-34(41-42-37)33-8-4-5-9-36(33)47)45-23-29-10-11-30(24-45)46(29)28-12-16-43(17-13-28)38(48)27-20-32(21-27)51-31-14-18-44(19-15-31)39(49)50-25-26-6-2-1-3-7-26/h1-9,22,27-32,47H,10-21,23-25H2,(H2,40,42).
What are the key properties of benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate?
benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate has a molecular weight of 695.87 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]piperidine-1-carbonyl]cyclobutyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 176639276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).