N-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide

C21H37N5O2 — CID 91920262

IUPACN-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(CCCNC(=O)C1CCN(c2cnn(C)c(=O)c2)C1)CC(C)C
InChIInChI=1S/C21H37N5O2/c1-16(2)13-25(14-17(3)4)9-6-8-22-21(28)18-7-10-26(15-18)19-11-20(27)24(5)23-12-19/h11-12,16-18H,6-10,13-15H2,1-5H3,(H,22,28)
InChIKeyRUCYRGDTAANLFV-UHFFFAOYSA-N
MW391.56 g/mol
LogP1.73
Rot. Bonds10

About N-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide

N-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide (PubChem CID 91920262) has the molecular formula C21H37N5O2 and a molecular weight of 391.56 g/mol. Its IUPAC name is N-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide
PubChem CID91920262
Molecular FormulaC21H37N5O2
Molecular Weight391.56 g/mol
Exact Mass391.29
IUPAC NameN-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide
SMILESCC(C)CN(CCCNC(=O)C1CCN(c2cnn(C)c(=O)c2)C1)CC(C)C
InChIInChI=1S/C21H37N5O2/c1-16(2)13-25(14-17(3)4)9-6-8-22-21(28)18-7-10-26(15-18)19-11-20(27)24(5)23-12-19/h11-12,16-18H,6-10,13-15H2,1-5H3,(H,22,28)
InChIKeyRUCYRGDTAANLFV-UHFFFAOYSA-N
XLogP1.73
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide (CID 91920262) is N-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide is CC(C)CN(CCCNC(=O)C1CCN(c2cnn(C)c(=O)c2)C1)CC(C)C.
What is the InChIKey of N-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide?
The InChIKey is RUCYRGDTAANLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2/c1-16(2)13-25(14-17(3)4)9-6-8-22-21(28)18-7-10-26(15-18)19-11-20(27)24(5)23-12-19/h11-12,16-18H,6-10,13-15H2,1-5H3,(H,22,28).
What are the key properties of N-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide?
N-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide has a molecular weight of 391.56 g/mol, XLogP of 1.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[bis(2-methylpropyl)amino]propyl]-1-(1-methyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 91920262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).