(4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone

C16H24ClN3O2 — CID 122132091

IUPAC(4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone
SMILESCn1cc(Cl)cc1C(=O)N1CCCC(N2CCOCC2)CC1
InChIInChI=1S/C16H24ClN3O2/c1-18-12-13(17)11-15(18)16(21)20-5-2-3-14(4-6-20)19-7-9-22-10-8-19/h11-12,14H,2-10H2,1H3
InChIKeyXWXIPQNIQSHVGF-UHFFFAOYSA-N
MW325.84 g/mol
LogP2.01
Rot. Bonds2

About (4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone

(4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone (PubChem CID 122132091) has the molecular formula C16H24ClN3O2 and a molecular weight of 325.84 g/mol. Its IUPAC name is (4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone
PubChem CID122132091
Molecular FormulaC16H24ClN3O2
Molecular Weight325.84 g/mol
Exact Mass325.16
IUPAC Name(4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone
SMILESCn1cc(Cl)cc1C(=O)N1CCCC(N2CCOCC2)CC1
InChIInChI=1S/C16H24ClN3O2/c1-18-12-13(17)11-15(18)16(21)20-5-2-3-14(4-6-20)19-7-9-22-10-8-19/h11-12,14H,2-10H2,1H3
InChIKeyXWXIPQNIQSHVGF-UHFFFAOYSA-N
XLogP2.01
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-chloro-1-methylpyrrol-2-yl)-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119563732
2-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]acetic acid
CID 78980614
2-[acetyl-[(4R)-1-(4-chloro-1-methylpyrrole-2-carbonyl)azepan-4-yl]amino]acetic acid
CID 129333193
(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422200
(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
(4-chloro-1-methylpyrrol-2-yl)-(1,2-oxazolidin-2-yl)methanone
CID 86797014
3-[1-(4-chloro-1-methylpyrrole-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136539667
(4-chloro-1-methylpyrrol-2-yl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 81482980
(4-amino-1-methylpyrrol-2-yl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 63150471
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone;hydrochloride
CID 119487002
(5-methoxy-1,3-dimethylpyrazol-4-yl)-(4-morpholin-4-ylazepan-1-yl)methanone
CID 136553841

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone?
The IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone (CID 122132091) is (4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone.
What is the SMILES notation for (4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone?
The canonical SMILES for (4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone is Cn1cc(Cl)cc1C(=O)N1CCCC(N2CCOCC2)CC1.
What is the InChIKey of (4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone?
The InChIKey is XWXIPQNIQSHVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2/c1-18-12-13(17)11-15(18)16(21)20-5-2-3-14(4-6-20)19-7-9-22-10-8-19/h11-12,14H,2-10H2,1H3.
What are the key properties of (4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone?
(4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone has a molecular weight of 325.84 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrrol-2-yl)-(4-morpholin-4-ylazepan-1-yl)methanone is sourced from PubChem (CID 122132091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).