3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide

C23H37N7O3 — CID 131671163

IUPAC3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide
SMILESCC(C)NC(=O)N1CCC2(CCn3cc(C(=O)NCCCN4CCN(C)CC4)c(=O)nc32)C1
InChIInChI=1S/C23H37N7O3/c1-17(2)25-22(33)30-10-6-23(16-30)5-9-29-15-18(20(32)26-21(23)29)19(31)24-7-4-8-28-13-11-27(3)12-14-28/h15,17H,4-14,16H2,1-3H3,(H,24,31)(H,25,33)
InChIKeyJRHJVOMTHYLHCP-UHFFFAOYSA-N
MW459.60 g/mol
LogP0.08
Rot. Bonds6

About 3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide

3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide (PubChem CID 131671163) has the molecular formula C23H37N7O3 and a molecular weight of 459.60 g/mol. Its IUPAC name is 3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide.

Molecular Properties

Compound Name3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide
PubChem CID131671163
Molecular FormulaC23H37N7O3
Molecular Weight459.60 g/mol
Exact Mass459.30
IUPAC Name3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide
SMILESCC(C)NC(=O)N1CCC2(CCn3cc(C(=O)NCCCN4CCN(C)CC4)c(=O)nc32)C1
InChIInChI=1S/C23H37N7O3/c1-17(2)25-22(33)30-10-6-23(16-30)5-9-29-15-18(20(32)26-21(23)29)19(31)24-7-4-8-28-13-11-27(3)12-14-28/h15,17H,4-14,16H2,1-3H3,(H,24,31)(H,25,33)
InChIKeyJRHJVOMTHYLHCP-UHFFFAOYSA-N
XLogP0.08
TPSA102.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide with MolForge

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Related Compounds

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3,3-dimethyl-N-[3-(4-methylpyrazol-1-yl)propyl]pyrrolidine-1-carboxamide
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CID 55104284
2-bromo-3-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]butanamide
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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide?
The IUPAC name of 3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide (CID 131671163) is 3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide.
What is the SMILES notation for 3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide?
The canonical SMILES for 3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide is CC(C)NC(=O)N1CCC2(CCn3cc(C(=O)NCCCN4CCN(C)CC4)c(=O)nc32)C1.
What is the InChIKey of 3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide?
The InChIKey is JRHJVOMTHYLHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O3/c1-17(2)25-22(33)30-10-6-23(16-30)5-9-29-15-18(20(32)26-21(23)29)19(31)24-7-4-8-28-13-11-27(3)12-14-28/h15,17H,4-14,16H2,1-3H3,(H,24,31)(H,25,33).
What are the key properties of 3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide?
3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide has a molecular weight of 459.60 g/mol, XLogP of 0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(4-methylpiperazin-1-yl)propyl]-2-oxo-1-N'-propan-2-ylspiro[6,7-dihydropyrrolo[1,2-a]pyrimidine-8,3'-pyrrolidine]-1',3-dicarboxamide is sourced from PubChem (CID 131671163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).