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

C23H31N5O3 — CID 70830774

IUPAC2-[3,4-dioxo-5-[[(1R,2R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]-1H-pyridazin-2-yl]-N-[(3-methyl-4-pyridinyl)methyl]acetamide
SMILESCc1cnccc1CNC(=O)Cn1[nH]cc(NC2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(=O)c1=O
InChIInChI=1S/C23H31N5O3/c1-13-9-24-6-5-15(13)10-25-20(29)12-28-22(31)21(30)19(11-26-28)27-18-8-16-7-17(14(18)2)23(16,3)4/h5-6,9,11,14,16-18,26-27H,7-8,10,12H2,1-4H3,(H,25,29)/t14-,16+,17-,18?/m1/s1
InChIKeyHTRHVVJSZWYFDU-JSWLAIEMSA-N
MW425.53 g/mol
LogP2.04
Rot. Bonds6

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-[(3-methyl-4-pyridinyl)methyl]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-[(3-methyl-4-pyridinyl)methyl]acetamide (PubChem CID 70830774) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 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-[(3-methyl-4-pyridinyl)methyl]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-[(3-methyl-4-pyridinyl)methyl]acetamide
PubChem CID70830774
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
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-[(3-methyl-4-pyridinyl)methyl]acetamide
SMILESCc1cnccc1CNC(=O)Cn1[nH]cc(NC2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(=O)c1=O
InChIInChI=1S/C23H31N5O3/c1-13-9-24-6-5-15(13)10-25-20(29)12-28-22(31)21(30)19(11-26-28)27-18-8-16-7-17(14(18)2)23(16,3)4/h5-6,9,11,14,16-18,26-27H,7-8,10,12H2,1-4H3,(H,25,29)/t14-,16+,17-,18?/m1/s1
InChIKeyHTRHVVJSZWYFDU-JSWLAIEMSA-N
XLogP2.04
TPSA108.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 52.04
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-[(3-methyl-4-pyridinyl)methyl]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-[(3-methyl-4-pyridinyl)methyl]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-[(3-methyl-4-pyridinyl)methyl]acetamide (CID 70830774) 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-[(3-methyl-4-pyridinyl)methyl]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-[(3-methyl-4-pyridinyl)methyl]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-[(3-methyl-4-pyridinyl)methyl]acetamide is Cc1cnccc1CNC(=O)Cn1[nH]cc(NC2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(=O)c1=O.
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-[(3-methyl-4-pyridinyl)methyl]acetamide?
The InChIKey is HTRHVVJSZWYFDU-JSWLAIEMSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-13-9-24-6-5-15(13)10-25-20(29)12-28-22(31)21(30)19(11-26-28)27-18-8-16-7-17(14(18)2)23(16,3)4/h5-6,9,11,14,16-18,26-27H,7-8,10,12H2,1-4H3,(H,25,29)/t14-,16+,17-,18?/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-[(3-methyl-4-pyridinyl)methyl]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-[(3-methyl-4-pyridinyl)methyl]acetamide has a molecular weight of 425.53 g/mol, XLogP of 2.04, 6 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-[(3-methyl-4-pyridinyl)methyl]acetamide is sourced from PubChem (CID 70830774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).