N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide

C30H36N6O3 — CID 23823350

IUPACN-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide
SMILESN#Cc1ccc(C(=O)N2CCCN(c3ccc(C(=O)N4CCCNCC4)cc3NC(=O)C3CCC3)CC2)cc1
InChIInChI=1S/C30H36N6O3/c31-21-22-6-8-24(9-7-22)29(38)36-16-3-15-34(18-19-36)27-11-10-25(30(39)35-14-2-12-32-13-17-35)20-26(27)33-28(37)23-4-1-5-23/h6-11,20,23,32H,1-5,12-19H2,(H,33,37)
InChIKeyAIAVXYPXQPALIN-UHFFFAOYSA-N
MW528.66 g/mol
LogP3.08
Rot. Bonds5

About N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide

N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide (PubChem CID 23823350) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide
PubChem CID23823350
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC NameN-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide
SMILESN#Cc1ccc(C(=O)N2CCCN(c3ccc(C(=O)N4CCCNCC4)cc3NC(=O)C3CCC3)CC2)cc1
InChIInChI=1S/C30H36N6O3/c31-21-22-6-8-24(9-7-22)29(38)36-16-3-15-34(18-19-36)27-11-10-25(30(39)35-14-2-12-32-13-17-35)20-26(27)33-28(37)23-4-1-5-23/h6-11,20,23,32H,1-5,12-19H2,(H,33,37)
InChIKeyAIAVXYPXQPALIN-UHFFFAOYSA-N
XLogP3.08
TPSA108.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide with MolForge

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Related Compounds

N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23990851
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]phenyl]cyclopropanecarboxamide
CID 23825072
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]-4-fluorobenzamide
CID 23768913
4-cyano-N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23967350
N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 23800085
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]phenyl]cyclohexanecarboxamide
CID 23877043
4-cyano-N-[5-(piperazine-1-carbonyl)-2-[4-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 23768522
4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881731
N-[2-[4-(4-methylthiadiazole-5-carbonyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 23761958
N-[2-[4-(4-cyanobenzoyl)piperazin-1-yl]-5-(piperazine-1-carbonyl)phenyl]-2-phenylacetamide
CID 23819086
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]phenyl]-4-fluorobenzamide
CID 23819123

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide (CID 23823350) is N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide is N#Cc1ccc(C(=O)N2CCCN(c3ccc(C(=O)N4CCCNCC4)cc3NC(=O)C3CCC3)CC2)cc1.
What is the InChIKey of N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide?
The InChIKey is AIAVXYPXQPALIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c31-21-22-6-8-24(9-7-22)29(38)36-16-3-15-34(18-19-36)27-11-10-25(30(39)35-14-2-12-32-13-17-35)20-26(27)33-28(37)23-4-1-5-23/h6-11,20,23,32H,1-5,12-19H2,(H,33,37).
What are the key properties of N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide?
N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide has a molecular weight of 528.66 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(1,4-diazepane-1-carbonyl)phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 23823350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).