[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

C26H32ClN3O4 — CID 55918037

IUPAC[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)C3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)CC2)cc1
InChIInChI=1S/C26H32ClN3O4/c1-33-22-7-5-21(6-8-22)28-12-3-13-29(17-16-28)25(31)19-10-14-30(15-11-19)26(32)23-18-20(27)4-9-24(23)34-2/h4-9,18-19H,3,10-17H2,1-2H3
InChIKeyYMLLZMWLXPANLB-UHFFFAOYSA-N
MW486.01 g/mol
LogP3.95
Rot. Bonds5

About [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone

[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55918037) has the molecular formula C26H32ClN3O4 and a molecular weight of 486.01 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
PubChem CID55918037
Molecular FormulaC26H32ClN3O4
Molecular Weight486.01 g/mol
Exact Mass485.21
IUPAC Name[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(N2CCCN(C(=O)C3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)CC2)cc1
InChIInChI=1S/C26H32ClN3O4/c1-33-22-7-5-21(6-8-22)28-12-3-13-29(17-16-28)25(31)19-10-14-30(15-11-19)26(32)23-18-20(27)4-9-24(23)34-2/h4-9,18-19H,3,10-17H2,1-2H3
InChIKeyYMLLZMWLXPANLB-UHFFFAOYSA-N
XLogP3.95
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-[1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonyl]piperazin-1-yl]-cyclobutylmethanone
CID 56511112
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methanone
CID 55876984
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551226
cyclopentyl-[4-(2,5-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110807480
[1-(4-fluorobenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918263
1-[4-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 2524336
[4-(3-chlorophenyl)piperazin-1-yl]-[1-(4-methoxybenzoyl)piperidin-4-yl]methanone
CID 126058914
(2-methoxy-5-methylphenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 51211149
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146976
2-[4-[1-(5-chloro-2-methoxybenzoyl)piperidine-4-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55622870
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone (CID 55918037) is [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is COc1ccc(N2CCCN(C(=O)C3CCN(C(=O)c4cc(Cl)ccc4OC)CC3)CC2)cc1.
What is the InChIKey of [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is YMLLZMWLXPANLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O4/c1-33-22-7-5-21(6-8-22)28-12-3-13-29(17-16-28)25(31)19-10-14-30(15-11-19)26(32)23-18-20(27)4-9-24(23)34-2/h4-9,18-19H,3,10-17H2,1-2H3.
What are the key properties of [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone?
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 486.01 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55918037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).