N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide

C26H36N4O3 — CID 42678524

IUPACN-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
SMILESO=C(Nc1ccc(N2CCCN(C(=O)C3CC3)CC2)c(C(=O)N2CCCCC2)c1)C1CCC1
InChIInChI=1S/C26H36N4O3/c31-24(19-6-4-7-19)27-21-10-11-23(22(18-21)26(33)29-12-2-1-3-13-29)28-14-5-15-30(17-16-28)25(32)20-8-9-20/h10-11,18-20H,1-9,12-17H2,(H,27,31)
InChIKeyYJBWALXDLYLICT-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.50
Rot. Bonds5

About N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide

N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide (PubChem CID 42678524) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
PubChem CID42678524
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC NameN-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
SMILESO=C(Nc1ccc(N2CCCN(C(=O)C3CC3)CC2)c(C(=O)N2CCCCC2)c1)C1CCC1
InChIInChI=1S/C26H36N4O3/c31-24(19-6-4-7-19)27-21-10-11-23(22(18-21)26(33)29-12-2-1-3-13-29)28-14-5-15-30(17-16-28)25(32)20-8-9-20/h10-11,18-20H,1-9,12-17H2,(H,27,31)
InChIKeyYJBWALXDLYLICT-UHFFFAOYSA-N
XLogP3.50
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 42678411
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 42751185
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(morpholine-4-carbonyl)phenyl]cyclopropanecarboxamide
CID 83290450
4-[4-(cyclopentanecarbonylamino)-2-(piperidine-1-carbonyl)phenyl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 42678889
N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 42678380
N-[3-(azepan-1-yl)-4-(piperidine-1-carbonyl)phenyl]cyclopropanecarboxamide
CID 53146022
N-[4-[4-[(2S)-2-phenylbutanoyl]-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 93144697
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide
CID 42678533
4-chloro-N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42672349
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclohexanecarboxamide
CID 1064562
N-(3-chlorophenyl)-4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]piperazine-1-carboxamide
CID 42672554
4-[4-(cyclopentanecarbonylamino)-2-(pyrrolidine-1-carbonyl)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 42672082

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide (CID 42678524) is N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide is O=C(Nc1ccc(N2CCCN(C(=O)C3CC3)CC2)c(C(=O)N2CCCCC2)c1)C1CCC1.
What is the InChIKey of N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide?
The InChIKey is YJBWALXDLYLICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O3/c31-24(19-6-4-7-19)27-21-10-11-23(22(18-21)26(33)29-12-2-1-3-13-29)28-14-5-15-30(17-16-28)25(32)20-8-9-20/h10-11,18-20H,1-9,12-17H2,(H,27,31).
What are the key properties of N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide?
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide has a molecular weight of 452.60 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 42678524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).