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

C21H29N3O2 — CID 110809208

IUPAC[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H29N3O2/c25-19(18-2-3-22-14-18)23-4-1-5-24(7-6-23)20(26)21-11-15-8-16(12-21)10-17(9-15)13-21/h2-3,14-17,22H,1,4-13H2
InChIKeyADVLJNLHULZDEG-UHFFFAOYSA-N
MW355.48 g/mol
LogP2.91
Rot. Bonds2

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

[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone (PubChem CID 110809208) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone.

Molecular Properties

Compound Name[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
PubChem CID110809208
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
SMILESO=C(c1cc[nH]c1)N1CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C21H29N3O2/c25-19(18-2-3-22-14-18)23-4-1-5-24(7-6-23)20(26)21-11-15-8-16(12-21)10-17(9-15)13-21/h2-3,14-17,22H,1,4-13H2
InChIKeyADVLJNLHULZDEG-UHFFFAOYSA-N
XLogP2.91
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 110808668
azepan-1-yl(1H-pyrrol-3-yl)methanone
CID 110691126
[4-(adamantane-1-carbonyl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 41246370
[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 108543820
cycloheptyl-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 137336165
1H-pyrrol-3-yl-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]methanone
CID 110803209
N-[3-[4-(adamantane-1-carbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108547145
(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808411
cyclobutyl-[4-(1H-pyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110803788
1-adamantyl(azepan-1-yl)methanone
CID 2838808
[4-(pyridine-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110816028
[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110810580

Frequently Asked Questions

What is the IUPAC name of [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
The IUPAC name of [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone (CID 110809208) is [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone.
What is the SMILES notation for [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
The canonical SMILES for [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone is O=C(c1cc[nH]c1)N1CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
The InChIKey is ADVLJNLHULZDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c25-19(18-2-3-22-14-18)23-4-1-5-24(7-6-23)20(26)21-11-15-8-16(12-21)10-17(9-15)13-21/h2-3,14-17,22H,1,4-13H2.
What are the key properties of [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone?
[4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone has a molecular weight of 355.48 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(adamantane-1-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-3-yl)methanone is sourced from PubChem (CID 110809208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).