1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline

C18H24N4 — CID 164641461

IUPAC1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline
SMILESCN1CCN([C@H]2CCN(c3nccc4ccccc34)C2)CC1
InChIInChI=1S/C18H24N4/c1-20-10-12-21(13-11-20)16-7-9-22(14-16)18-17-5-3-2-4-15(17)6-8-19-18/h2-6,8,16H,7,9-14H2,1H3/t16-/m0/s1
InChIKeyABWVGQFNRHPTHR-INIZCTEOSA-N
MW296.42 g/mol
LogP2.06
Rot. Bonds2

About 1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline

1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline (PubChem CID 164641461) has the molecular formula C18H24N4 and a molecular weight of 296.42 g/mol. Its IUPAC name is 1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline
PubChem CID164641461
Molecular FormulaC18H24N4
Molecular Weight296.42 g/mol
Exact Mass296.20
IUPAC Name1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline
SMILESCN1CCN([C@H]2CCN(c3nccc4ccccc34)C2)CC1
InChIInChI=1S/C18H24N4/c1-20-10-12-21(13-11-20)16-7-9-22(14-16)18-17-5-3-2-4-15(17)6-8-19-18/h2-6,8,16H,7,9-14H2,1H3/t16-/m0/s1
InChIKeyABWVGQFNRHPTHR-INIZCTEOSA-N
XLogP2.06
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline?
The IUPAC name of 1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline (CID 164641461) is 1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline.
What is the SMILES notation for 1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline?
The canonical SMILES for 1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline is CN1CCN([C@H]2CCN(c3nccc4ccccc34)C2)CC1.
What is the InChIKey of 1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline?
The InChIKey is ABWVGQFNRHPTHR-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N4/c1-20-10-12-21(13-11-20)16-7-9-22(14-16)18-17-5-3-2-4-15(17)6-8-19-18/h2-6,8,16H,7,9-14H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline?
1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline has a molecular weight of 296.42 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]isoquinoline is sourced from PubChem (CID 164641461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).