[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone

C25H34N2O4 — CID 108543820

IUPAC[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1OC
InChIInChI=1S/C25H34N2O4/c1-30-21-5-4-20(13-22(21)31-2)23(28)26-6-3-7-27(9-8-26)24(29)25-14-17-10-18(15-25)12-19(11-17)16-25/h4-5,13,17-19H,3,6-12,14-16H2,1-2H3
InChIKeyHSCSHXVOKQQIHD-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.59
Rot. Bonds4

About [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone

[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone (PubChem CID 108543820) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone
PubChem CID108543820
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Name[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1OC
InChIInChI=1S/C25H34N2O4/c1-30-21-5-4-20(13-22(21)31-2)23(28)26-6-3-7-27(9-8-26)24(29)25-14-17-10-18(15-25)12-19(11-17)16-25/h4-5,13,17-19H,3,6-12,14-16H2,1-2H3
InChIKeyHSCSHXVOKQQIHD-UHFFFAOYSA-N
XLogP3.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108547145
[4-(1-aminocyclopentanecarbonyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone;hydrochloride
CID 119278586
(4-tert-butyl-1,4-diazepan-1-yl)-(3,4-dimethoxyphenyl)methanone
CID 47085264
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 39572485
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108543796
(E)-3-cyclopentyl-1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]prop-2-en-1-one
CID 108935081
(3,4-dimethoxyphenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406157
(4-aminophenyl)-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]methanone
CID 108934968
[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108533494

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone?
The IUPAC name of [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone (CID 108543820) is [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone is COc1ccc(C(=O)N2CCCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1OC.
What is the InChIKey of [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone?
The InChIKey is HSCSHXVOKQQIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-30-21-5-4-20(13-22(21)31-2)23(28)26-6-3-7-27(9-8-26)24(29)25-14-17-10-18(15-25)12-19(11-17)16-25/h4-5,13,17-19H,3,6-12,14-16H2,1-2H3.
What are the key properties of [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone?
[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone has a molecular weight of 426.56 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone is sourced from PubChem (CID 108543820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).