[3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride

C23H30Cl3N5O — CID 67338553

IUPAC[3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCC1CCc2ncnc(N3CCN(C(=O)C4(c5ccc(Cl)cc5)CCNC4)CC3)c21.Cl.Cl
InChIInChI=1S/C23H28ClN5O.2ClH/c1-16-2-7-19-20(16)21(27-15-26-19)28-10-12-29(13-11-28)22(30)23(8-9-25-14-23)17-3-5-18(24)6-4-17;;/h3-6,15-16,25H,2,7-14H2,1H3;2*1H
InChIKeyOQBNIMFVEMJYKK-UHFFFAOYSA-N
MW498.89 g/mol
LogP3.60
Rot. Bonds3

About [3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride

[3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride (PubChem CID 67338553) has the molecular formula C23H30Cl3N5O and a molecular weight of 498.89 g/mol. Its IUPAC name is [3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
PubChem CID67338553
Molecular FormulaC23H30Cl3N5O
Molecular Weight498.89 g/mol
Exact Mass497.15
IUPAC Name[3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride
SMILESCC1CCc2ncnc(N3CCN(C(=O)C4(c5ccc(Cl)cc5)CCNC4)CC3)c21.Cl.Cl
InChIInChI=1S/C23H28ClN5O.2ClH/c1-16-2-7-19-20(16)21(27-15-26-19)28-10-12-29(13-11-28)22(30)23(8-9-25-14-23)17-3-5-18(24)6-4-17;;/h3-6,15-16,25H,2,7-14H2,1H3;2*1H
InChIKeyOQBNIMFVEMJYKK-UHFFFAOYSA-N
XLogP3.60
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.89
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride?
The IUPAC name of [3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride (CID 67338553) is [3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride?
The canonical SMILES for [3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride is CC1CCc2ncnc(N3CCN(C(=O)C4(c5ccc(Cl)cc5)CCNC4)CC3)c21.Cl.Cl.
What is the InChIKey of [3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride?
The InChIKey is OQBNIMFVEMJYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O.2ClH/c1-16-2-7-19-20(16)21(27-15-26-19)28-10-12-29(13-11-28)22(30)23(8-9-25-14-23)17-3-5-18(24)6-4-17;;/h3-6,15-16,25H,2,7-14H2,1H3;2*1H.
What are the key properties of [3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride?
[3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride has a molecular weight of 498.89 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 67338553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).