(5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide

C24H34N4O3 — CID 71053433

IUPAC(5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide
SMILESCCC[C@H]1C(=O)N(C2CCCC2)C[C@H]2C1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C24H34N4O3/c1-3-9-19-22-20(15-27(23(19)30)18-12-7-8-13-18)28(26(2)16-21(22)29)24(31)25-14-17-10-5-4-6-11-17/h4-6,10-11,18-20,22H,3,7-9,12-16H2,1-2H3,(H,25,31)/t19-,20+,22?/m1/s1
InChIKeyPXBOSACOJRUPSL-MFCMXAAESA-N
MW426.56 g/mol
LogP2.81
Rot. Bonds5

About (5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide

(5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide (PubChem CID 71053433) has the molecular formula C24H34N4O3 and a molecular weight of 426.56 g/mol. Its IUPAC name is (5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide.

Molecular Properties

Compound Name(5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide
PubChem CID71053433
Molecular FormulaC24H34N4O3
Molecular Weight426.56 g/mol
Exact Mass426.26
IUPAC Name(5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide
SMILESCCC[C@H]1C(=O)N(C2CCCC2)C[C@H]2C1C(=O)CN(C)N2C(=O)NCc1ccccc1
InChIInChI=1S/C24H34N4O3/c1-3-9-19-22-20(15-27(23(19)30)18-12-7-8-13-18)28(26(2)16-21(22)29)24(31)25-14-17-10-5-4-6-11-17/h4-6,10-11,18-20,22H,3,7-9,12-16H2,1-2H3,(H,25,31)/t19-,20+,22?/m1/s1
InChIKeyPXBOSACOJRUPSL-MFCMXAAESA-N
XLogP2.81
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide with MolForge

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Related Compounds

(6S,9aS)-N-benzyl-8-cyclopentyl-2-methyl-6-(2-methylsulfanylethyl)-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 11561657
(6S,9aS)-N-benzyl-8-cyclohexyl-6-[(Z)-2-hydroxybut-2-enyl]-2-methyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 143145354
(5R,8aR)-7-benzyl-5-butan-2-yl-N-[(4-fluorophenyl)methyl]-2-methyl-4,6-dioxo-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide
CID 71053517
(6S,9aS)-N-benzyl-8-cyclohexyl-2-ethyl-4,7-dioxo-6-phenyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 70640833
(6S,9aS)-N-benzyl-6-butyl-8-cyclopentyl-4,7-dioxo-2-prop-2-ynyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889234
(6S,9aS)-N,8-dibenzyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58889610
(6S,9aS)-N-benzyl-8-heptyl-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888462
N-benzyl-8-(cyclohexylmethyl)-2-methyl-4,7-dioxo-6-propan-2-yl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 66787425
(8aR)-N-benzyl-2-cyclohexyl-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 75537021
prop-2-enyl N-[3-[(6S,9aS)-1-(benzylcarbamoyl)-8-cyclopentyl-2-ethyl-4,7-dioxo-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazin-6-yl]propyl]carbamate
CID 70640897
(6S,9aS)-N-benzyl-8-[(2-chlorophenyl)methyl]-2-methyl-4,7-dioxo-6-propyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-1-carboxamide
CID 58888946
N-benzyl-1-cyclobutyl-5-oxopyrrolidine-3-carboxamide
CID 110687464

Frequently Asked Questions

What is the IUPAC name of (5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide?
The IUPAC name of (5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide (CID 71053433) is (5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide.
What is the SMILES notation for (5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide?
The canonical SMILES for (5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide is CCC[C@H]1C(=O)N(C2CCCC2)C[C@H]2C1C(=O)CN(C)N2C(=O)NCc1ccccc1.
What is the InChIKey of (5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide?
The InChIKey is PXBOSACOJRUPSL-MFCMXAAESA-N. The full InChI is InChI=1S/C24H34N4O3/c1-3-9-19-22-20(15-27(23(19)30)18-12-7-8-13-18)28(26(2)16-21(22)29)24(31)25-14-17-10-5-4-6-11-17/h4-6,10-11,18-20,22H,3,7-9,12-16H2,1-2H3,(H,25,31)/t19-,20+,22?/m1/s1.
What are the key properties of (5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide?
(5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide has a molecular weight of 426.56 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8aR)-N-benzyl-7-cyclopentyl-2-methyl-4,6-dioxo-5-propyl-4a,5,8,8a-tetrahydro-3H-pyrido[3,4-c]pyridazine-1-carboxamide is sourced from PubChem (CID 71053433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).