[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride

C23H31ClN4O2 — CID 68654981

IUPAC[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1ccccc1OC1CCN(C(=O)c2cccc(N3CCCN(C)CC3)n2)C1.Cl
InChIInChI=1S/C23H30N4O2.ClH/c1-18-7-3-4-9-21(18)29-19-11-14-27(17-19)23(28)20-8-5-10-22(24-20)26-13-6-12-25(2)15-16-26;/h3-5,7-10,19H,6,11-17H2,1-2H3;1H
InChIKeyJKZXHQLCCKVNAH-UHFFFAOYSA-N
MW430.98 g/mol
LogP3.25
Rot. Bonds4

About [6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride

[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 68654981) has the molecular formula C23H31ClN4O2 and a molecular weight of 430.98 g/mol. Its IUPAC name is [6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID68654981
Molecular FormulaC23H31ClN4O2
Molecular Weight430.98 g/mol
Exact Mass430.21
IUPAC Name[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1ccccc1OC1CCN(C(=O)c2cccc(N3CCCN(C)CC3)n2)C1.Cl
InChIInChI=1S/C23H30N4O2.ClH/c1-18-7-3-4-9-21(18)29-19-11-14-27(17-19)23(28)20-8-5-10-22(24-20)26-13-6-12-25(2)15-16-26;/h3-5,7-10,19H,6,11-17H2,1-2H3;1H
InChIKeyJKZXHQLCCKVNAH-UHFFFAOYSA-N
XLogP3.25
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.98
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[6-(1,4-diazepan-1-yl)-2-pyridinyl]-[3-(4-fluorophenoxy)pyrrolidin-1-yl]methanone
CID 68990379
(3,5-dimethylpiperidin-1-yl)-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]methanone
CID 84574061
1-[6-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]piperidine-4-carboxamide
CID 84574180
2-(4-methyl-1,4-diazepan-1-yl)-1-[4-(2-methylphenoxy)piperidin-1-yl]ethanone
CID 90650172
[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(3-methylphenoxy)cyclopentyl]methanone
CID 143843752
[6-(4-methylpiperazin-1-yl)-2-pyridinyl]-[4-(5-methyl-3-pyridinyl)piperidin-1-yl]methanone
CID 166259892
(3,5-dimethylpiperidin-1-yl)-(6-piperidin-1-yl-2-pyridinyl)methanone
CID 84573681
azepan-1-yl-[6-(azepan-1-yl)-2-pyridinyl]methanone
CID 84573821
[(3S)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 129476098
6-[4-(2-fluorophenoxy)piperidin-1-yl]-N,N-dimethylpyridine-2-carboxamide
CID 131933454
(4-phenylpiperazin-1-yl)-(6-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 84573598
pyrazin-2-yl-[(3R)-3-[(2-pyrrolidin-1-yl-3-pyridinyl)oxy]pyrrolidin-1-yl]methanone
CID 129472960

Frequently Asked Questions

What is the IUPAC name of [6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride (CID 68654981) is [6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride is Cc1ccccc1OC1CCN(C(=O)c2cccc(N3CCCN(C)CC3)n2)C1.Cl.
What is the InChIKey of [6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is JKZXHQLCCKVNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.ClH/c1-18-7-3-4-9-21(18)29-19-11-14-27(17-19)23(28)20-8-5-10-22(24-20)26-13-6-12-25(2)15-16-26;/h3-5,7-10,19H,6,11-17H2,1-2H3;1H.
What are the key properties of [6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride?
[6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 430.98 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methyl-1,4-diazepan-1-yl)-2-pyridinyl]-[3-(2-methylphenoxy)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 68654981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).