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

C29H36N4O4 — CID 42678533

IUPACN-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCCN(C(=O)C4CC4)CC3)c(C(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C29H36N4O4/c1-37-24-8-5-7-22(19-24)27(34)30-23-11-12-26(25(20-23)29(36)32-13-3-2-4-14-32)31-15-6-16-33(18-17-31)28(35)21-9-10-21/h5,7-8,11-12,19-21H,2-4,6,9-10,13-18H2,1H3,(H,30,34)
InChIKeyVLQIKNNDOPIIER-UHFFFAOYSA-N
MW504.63 g/mol
LogP4.02
Rot. Bonds6

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

N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide (PubChem CID 42678533) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide
PubChem CID42678533
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC NameN-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(N3CCCN(C(=O)C4CC4)CC3)c(C(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C29H36N4O4/c1-37-24-8-5-7-22(19-24)27(34)30-23-11-12-26(25(20-23)29(36)32-13-3-2-4-14-32)31-15-6-16-33(18-17-31)28(35)21-9-10-21/h5,7-8,11-12,19-21H,2-4,6,9-10,13-18H2,1H3,(H,30,34)
InChIKeyVLQIKNNDOPIIER-UHFFFAOYSA-N
XLogP4.02
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[4-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42678519
3-methoxy-N-[4-[4-(3-methylbutanoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42678385
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclobutanecarboxamide
CID 42678524
N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]-3-methoxybenzamide
CID 42672568
3-fluoro-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 1055003
N-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]cyclopentanecarboxamide
CID 42678411
4-chloro-N-[4-[4-(cyclopentanecarbonyl)piperazin-1-yl]-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42672349
N-[4-[4-(2-fluorobenzoyl)piperazin-1-yl]-3-(piperidine-1-carbonyl)phenyl]-4-methoxybenzamide
CID 42678422
2,4-dimethoxy-N-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 42755598
N-butan-2-yl-5-[(3-methoxybenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3430014
4-[4-benzamido-2-(piperidine-1-carbonyl)phenyl]-N-tert-butyl-1,4-diazepane-1-carboxamide
CID 42678938
2-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-N,N-diethyl-5-[(3-fluorobenzoyl)amino]benzamide
CID 42675257

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide (CID 42678533) is N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(N3CCCN(C(=O)C4CC4)CC3)c(C(=O)N3CCCCC3)c2)c1.
What is the InChIKey of N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide?
The InChIKey is VLQIKNNDOPIIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-37-24-8-5-7-22(19-24)27(34)30-23-11-12-26(25(20-23)29(36)32-13-3-2-4-14-32)31-15-6-16-33(18-17-31)28(35)21-9-10-21/h5,7-8,11-12,19-21H,2-4,6,9-10,13-18H2,1H3,(H,30,34).
What are the key properties of N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide?
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-(piperidine-1-carbonyl)phenyl]-3-methoxybenzamide has a molecular weight of 504.63 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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]-3-methoxybenzamide is sourced from PubChem (CID 42678533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).