1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide

C21H35N5O3 — CID 91920239

IUPAC1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide
SMILESCC(C)N1CCC(OCCCNC(=O)C2CCN(c3cnn(C)c(=O)c3)C2)CC1
InChIInChI=1S/C21H35N5O3/c1-16(2)25-10-6-19(7-11-25)29-12-4-8-22-21(28)17-5-9-26(15-17)18-13-20(27)24(3)23-14-18/h13-14,16-17,19H,4-12,15H2,1-3H3,(H,22,28)
InChIKeyFVKKBYKVRSGYQR-UHFFFAOYSA-N
MW405.54 g/mol
LogP1.00
Rot. Bonds8

About 1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide

1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide (PubChem CID 91920239) has the molecular formula C21H35N5O3 and a molecular weight of 405.54 g/mol. Its IUPAC name is 1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide
PubChem CID91920239
Molecular FormulaC21H35N5O3
Molecular Weight405.54 g/mol
Exact Mass405.27
IUPAC Name1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide
SMILESCC(C)N1CCC(OCCCNC(=O)C2CCN(c3cnn(C)c(=O)c3)C2)CC1
InChIInChI=1S/C21H35N5O3/c1-16(2)25-10-6-19(7-11-25)29-12-4-8-22-21(28)17-5-9-26(15-17)18-13-20(27)24(3)23-14-18/h13-14,16-17,19H,4-12,15H2,1-3H3,(H,22,28)
InChIKeyFVKKBYKVRSGYQR-UHFFFAOYSA-N
XLogP1.00
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide (CID 91920239) is 1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide is CC(C)N1CCC(OCCCNC(=O)C2CCN(c3cnn(C)c(=O)c3)C2)CC1.
What is the InChIKey of 1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide?
The InChIKey is FVKKBYKVRSGYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O3/c1-16(2)25-10-6-19(7-11-25)29-12-4-8-22-21(28)17-5-9-26(15-17)18-13-20(27)24(3)23-14-18/h13-14,16-17,19H,4-12,15H2,1-3H3,(H,22,28).
What are the key properties of 1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide?
1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 1.00, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-6-oxopyridazin-4-yl)-N-[3-(1-propan-2-ylpiperidin-4-yl)oxypropyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 91920239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).