N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide

C46H51N3O4S — CID 155708883

IUPACN-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)N3CCC(c4ccc(C(=O)CCC5CCC5)s4)=Cc4ccccc43)cc2)c(CC2CCCC3(CCOCC3)C2)n1
InChIInChI=1S/C46H51N3O4S/c1-31-11-17-38(39(47-31)28-33-8-5-22-46(30-33)23-26-53-27-24-46)44(51)48-37-15-13-34(14-16-37)45(52)49-25-21-36(29-35-9-2-3-10-40(35)49)42-19-20-43(54-42)41(50)18-12-32-6-4-7-32/h2-3,9-11,13-17,19-20,29,32-33H,4-8,12,18,21-28,30H2,1H3,(H,48,51)
InChIKeyWREUHQIBCZXUMH-UHFFFAOYSA-N
MW742.00 g/mol
LogP10.59
Rot. Bonds10

About N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide

N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide (PubChem CID 155708883) has the molecular formula C46H51N3O4S and a molecular weight of 742.00 g/mol. Its IUPAC name is N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide
PubChem CID155708883
Molecular FormulaC46H51N3O4S
Molecular Weight742.00 g/mol
Exact Mass741.36
IUPAC NameN-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide
SMILESCc1ccc(C(=O)Nc2ccc(C(=O)N3CCC(c4ccc(C(=O)CCC5CCC5)s4)=Cc4ccccc43)cc2)c(CC2CCCC3(CCOCC3)C2)n1
InChIInChI=1S/C46H51N3O4S/c1-31-11-17-38(39(47-31)28-33-8-5-22-46(30-33)23-26-53-27-24-46)44(51)48-37-15-13-34(14-16-37)45(52)49-25-21-36(29-35-9-2-3-10-40(35)49)42-19-20-43(54-42)41(50)18-12-32-6-4-7-32/h2-3,9-11,13-17,19-20,29,32-33H,4-8,12,18,21-28,30H2,1H3,(H,48,51)
InChIKeyWREUHQIBCZXUMH-UHFFFAOYSA-N
XLogP10.59
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.00
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide (CID 155708883) is N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide is Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC(c4ccc(C(=O)CCC5CCC5)s4)=Cc4ccccc43)cc2)c(CC2CCCC3(CCOCC3)C2)n1.
What is the InChIKey of N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide?
The InChIKey is WREUHQIBCZXUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N3O4S/c1-31-11-17-38(39(47-31)28-33-8-5-22-46(30-33)23-26-53-27-24-46)44(51)48-37-15-13-34(14-16-37)45(52)49-25-21-36(29-35-9-2-3-10-40(35)49)42-19-20-43(54-42)41(50)18-12-32-6-4-7-32/h2-3,9-11,13-17,19-20,29,32-33H,4-8,12,18,21-28,30H2,1H3,(H,48,51).
What are the key properties of N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide?
N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide has a molecular weight of 742.00 g/mol, XLogP of 10.59, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-(3-cyclobutylpropanoyl)thiophen-2-yl]-2,3-dihydro-1-benzazepine-1-carbonyl]phenyl]-6-methyl-2-(3-oxaspiro[5.5]undecan-10-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 155708883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).