1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone

C18H27N3O2 — CID 119637574

IUPAC1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
SMILESCCCc1c(C(=O)N2CCC3CCC(C2)N3)[nH]c(C)c1C(C)=O
InChIInChI=1S/C18H27N3O2/c1-4-5-15-16(12(3)22)11(2)19-17(15)18(23)21-9-8-13-6-7-14(10-21)20-13/h13-14,19-20H,4-10H2,1-3H3
InChIKeyVTTQFINAQDIDPL-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.44
Rot. Bonds4

About 1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone

1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone (PubChem CID 119637574) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
PubChem CID119637574
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
SMILESCCCc1c(C(=O)N2CCC3CCC(C2)N3)[nH]c(C)c1C(C)=O
InChIInChI=1S/C18H27N3O2/c1-4-5-15-16(12(3)22)11(2)19-17(15)18(23)21-9-8-13-6-7-14(10-21)20-13/h13-14,19-20H,4-10H2,1-3H3
InChIKeyVTTQFINAQDIDPL-UHFFFAOYSA-N
XLogP2.44
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone 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

1-[5-(3-aminopiperidine-1-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 119379882
1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120655497
1-[5-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119623871
1-(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-N-(2-aminoethyl)piperidine-3-carboxamide
CID 119481082
1-[5-[3-(aminomethyl)pyrrolidine-1-carbonyl]-4-ethyl-2-methyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119485122
1-[2-methyl-5-[4-[(3R)-oxolan-3-yl]piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone
CID 97028010
1-[4-ethyl-2-methyl-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120997022
1-[5-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 55828446
1-[4-ethyl-2-methyl-5-[4-(methylamino)piperidine-1-carbonyl]-1H-pyrrol-3-yl]ethanone
CID 119561742
1-(4-acetyl-5-methyl-3-propyl-1H-pyrrole-2-carbonyl)-N-(1-ethylpyrazol-4-yl)piperidine-4-carboxamide
CID 86882170
methyl 5-[4-(dimethylamino)piperidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 60579760
1-[5-[3-[[1-(3-fluoro-2-methylphenyl)triazol-4-yl]methyl]pyrrolidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 167857375

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone (CID 119637574) is 1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone is CCCc1c(C(=O)N2CCC3CCC(C2)N3)[nH]c(C)c1C(C)=O.
What is the InChIKey of 1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is VTTQFINAQDIDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-4-5-15-16(12(3)22)11(2)19-17(15)18(23)21-9-8-13-6-7-14(10-21)20-13/h13-14,19-20H,4-10H2,1-3H3.
What are the key properties of 1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone?
1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 317.43 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 119637574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).