(4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C13H18ClN3O — CID 81482980

IUPAC(4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCn1cc(Cl)cc1C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H18ClN3O/c1-16-7-9(14)6-12(16)13(18)17-5-4-10-2-3-11(8-17)15-10/h6-7,10-11,15H,2-5,8H2,1H3
InChIKeyRJRMSKQAXQMOCH-UHFFFAOYSA-N
MW267.76 g/mol
LogP1.64
Rot. Bonds1

About (4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

(4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 81482980) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is (4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID81482980
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name(4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCn1cc(Cl)cc1C(=O)N1CCC2CCC(C1)N2
InChIInChI=1S/C13H18ClN3O/c1-16-7-9(14)6-12(16)13(18)17-5-4-10-2-3-11(8-17)15-10/h6-7,10-11,15H,2-5,8H2,1H3
InChIKeyRJRMSKQAXQMOCH-UHFFFAOYSA-N
XLogP1.64
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone with MolForge

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Related Compounds

(4-bromo-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81483261
(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422200
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone;hydrochloride
CID 119487002
(4-chloro-1-methylpyrrol-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563732
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2,5-dimethylpyrazol-3-yl)methanone
CID 81483265
3,9-diazabicyclo[4.2.1]nonan-3-yl-(3,5-dimethylphenyl)methanone
CID 81482499
3,9-diazabicyclo[4.2.1]nonan-3-yl-(1,5-dimethylpyrrol-2-yl)methanone;hydrochloride
CID 119638645
2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980614
(4-chloro-2,5-difluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 82771946
(4-chloro-2-fluorophenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482496
(4-chloro-1-methylpyrrol-2-yl)-[4-(1,2-dihydroxyethyl)piperidin-1-yl]methanone
CID 137336230
(4-chloro-1-methylpyrrol-2-yl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259032

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 81482980) is (4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is Cn1cc(Cl)cc1C(=O)N1CCC2CCC(C1)N2.
What is the InChIKey of (4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is RJRMSKQAXQMOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-16-7-9(14)6-12(16)13(18)17-5-4-10-2-3-11(8-17)15-10/h6-7,10-11,15H,2-5,8H2,1H3.
What are the key properties of (4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 267.76 g/mol, XLogP of 1.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 81482980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).