(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone

C18H29ClN4O2 — CID 78084944

IUPAC(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCCN(CC2CN(C(=O)c3cc(Cl)cn3C)CC2CO)CC1
InChIInChI=1S/C18H29ClN4O2/c1-20-4-3-5-22(7-6-20)9-14-10-23(11-15(14)13-24)18(25)17-8-16(19)12-21(17)2/h8,12,14-15,24H,3-7,9-11,13H2,1-2H3
InChIKeyZBKIEXYGAKONNF-UHFFFAOYSA-N
MW368.91 g/mol
LogP1.00
Rot. Bonds4

About (4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone

(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 78084944) has the molecular formula C18H29ClN4O2 and a molecular weight of 368.91 g/mol. Its IUPAC name is (4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID78084944
Molecular FormulaC18H29ClN4O2
Molecular Weight368.91 g/mol
Exact Mass368.20
IUPAC Name(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCN1CCCN(CC2CN(C(=O)c3cc(Cl)cn3C)CC2CO)CC1
InChIInChI=1S/C18H29ClN4O2/c1-20-4-3-5-22(7-6-20)9-14-10-23(11-15(14)13-24)18(25)17-8-16(19)12-21(17)2/h8,12,14-15,24H,3-7,9-11,13H2,1-2H3
InChIKeyZBKIEXYGAKONNF-UHFFFAOYSA-N
XLogP1.00
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,5-dimethylpyrrol-2-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72854374
(3-chloro-2-fluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70759657
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 70736275
(2,6-difluoro-3-methylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70720540
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
CID 72902862
(1-ethylpyrazol-4-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 156603563
[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1,3-oxazol-4-yl)methanone
CID 156603561
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 70774274
3-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidine-1-carbonyl]-1H-pyridazin-6-one
CID 72899836
(3-ethoxyphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 70777017
(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422200
(2-ethyl-5-methylpyrazol-3-yl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72890885

Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone (CID 78084944) is (4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone is CN1CCCN(CC2CN(C(=O)c3cc(Cl)cn3C)CC2CO)CC1.
What is the InChIKey of (4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is ZBKIEXYGAKONNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN4O2/c1-20-4-3-5-22(7-6-20)9-14-10-23(11-15(14)13-24)18(25)17-8-16(19)12-21(17)2/h8,12,14-15,24H,3-7,9-11,13H2,1-2H3.
What are the key properties of (4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone?
(4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 368.91 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrrol-2-yl)-[3-(hydroxymethyl)-4-[(4-methyl-1,4-diazepan-1-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 78084944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).