2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide

C24H33N5O3 — CID 70830956

IUPAC2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide
SMILESCCC(NC(=O)Cn1[nH]cc(NC2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(=O)c1=O)c1ccncc1
InChIInChI=1S/C24H33N5O3/c1-5-18(15-6-8-25-9-7-15)28-21(30)13-29-23(32)22(31)20(12-26-29)27-19-11-16-10-17(14(19)2)24(16,3)4/h6-9,12,14,16-19,26-27H,5,10-11,13H2,1-4H3,(H,28,30)/t14-,16+,17-,18?,19?/m1/s1
InChIKeyFBGXNYANGTWDQS-LIDAOFKCSA-N
MW439.56 g/mol
LogP2.68
Rot. Bonds7

About 2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide

2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide (PubChem CID 70830956) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide
PubChem CID70830956
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide
SMILESCCC(NC(=O)Cn1[nH]cc(NC2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(=O)c1=O)c1ccncc1
InChIInChI=1S/C24H33N5O3/c1-5-18(15-6-8-25-9-7-15)28-21(30)13-29-23(32)22(31)20(12-26-29)27-19-11-16-10-17(14(19)2)24(16,3)4/h6-9,12,14,16-19,26-27H,5,10-11,13H2,1-4H3,(H,28,30)/t14-,16+,17-,18?,19?/m1/s1
InChIKeyFBGXNYANGTWDQS-LIDAOFKCSA-N
XLogP2.68
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide?
The IUPAC name of 2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide (CID 70830956) is 2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide is CCC(NC(=O)Cn1[nH]cc(NC2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(=O)c1=O)c1ccncc1.
What is the InChIKey of 2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide?
The InChIKey is FBGXNYANGTWDQS-LIDAOFKCSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-5-18(15-6-8-25-9-7-15)28-21(30)13-29-23(32)22(31)20(12-26-29)27-19-11-16-10-17(14(19)2)24(16,3)4/h6-9,12,14,16-19,26-27H,5,10-11,13H2,1-4H3,(H,28,30)/t14-,16+,17-,18?,19?/m1/s1.
What are the key properties of 2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide?
2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide has a molecular weight of 439.56 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-(1-pyridin-4-ylpropyl)acetamide is sourced from PubChem (CID 70830956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).