1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea

C24H30N6O2 — CID 127033736

IUPAC1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESCN1CCN(Cc2cccc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)n2)CC1
InChIInChI=1S/C24H30N6O2/c1-28-12-14-29(15-13-28)16-17-6-4-10-21(25-17)27-24(32)26-19-8-5-7-18-22(19)20-9-2-3-11-30(20)23(18)31/h4-8,10,20H,2-3,9,11-16H2,1H3,(H2,25,26,27,32)
InChIKeyNSLLDWCUSCDHJX-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.15
Rot. Bonds4

About 1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea

1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (PubChem CID 127033736) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea.

Molecular Properties

Compound Name1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
PubChem CID127033736
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
SMILESCN1CCN(Cc2cccc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)n2)CC1
InChIInChI=1S/C24H30N6O2/c1-28-12-14-29(15-13-28)16-17-6-4-10-21(25-17)27-24(32)26-19-8-5-7-18-22(19)20-9-2-3-11-30(20)23(18)31/h4-8,10,20H,2-3,9,11-16H2,1H3,(H2,25,26,27,32)
InChIKeyNSLLDWCUSCDHJX-UHFFFAOYSA-N
XLogP3.15
TPSA80.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The IUPAC name of 1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea (CID 127033736) is 1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea.
What is the SMILES notation for 1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The canonical SMILES for 1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is CN1CCN(Cc2cccc(NC(=O)Nc3cccc4c3C3CCCCN3C4=O)n2)CC1.
What is the InChIKey of 1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
The InChIKey is NSLLDWCUSCDHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-28-12-14-29(15-13-28)16-17-6-4-10-21(25-17)27-24(32)26-19-8-5-7-18-22(19)20-9-2-3-11-30(20)23(18)31/h4-8,10,20H,2-3,9,11-16H2,1H3,(H2,25,26,27,32).
What are the key properties of 1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea?
1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea has a molecular weight of 434.54 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea is sourced from PubChem (CID 127033736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).