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

C24H32ClN5O3 — CID 70823397

IUPAC2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NC(CCO)c3ccncc3)c(=O)c1Cl)C2(C)C
InChIInChI=1S/C24H32ClN5O3/c1-14-17-10-16(24(17,2)3)11-19(14)28-20-12-27-30(23(33)22(20)25)13-21(32)29-18(6-9-31)15-4-7-26-8-5-15/h4-5,7-8,12,14,16-19,28,31H,6,9-11,13H2,1-3H3,(H,29,32)/t14-,16+,17-,18?,19-/m1/s1
InChIKeyYHGRWLABDZJXSQ-OPPBIHTLSA-N
MW474.01 g/mol
LogP3.01
Rot. Bonds8

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

2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide (PubChem CID 70823397) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide
PubChem CID70823397
Molecular FormulaC24H32ClN5O3
Molecular Weight474.01 g/mol
Exact Mass473.22
IUPAC Name2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NC(CCO)c3ccncc3)c(=O)c1Cl)C2(C)C
InChIInChI=1S/C24H32ClN5O3/c1-14-17-10-16(24(17,2)3)11-19(14)28-20-12-27-30(23(33)22(20)25)13-21(32)29-18(6-9-31)15-4-7-26-8-5-15/h4-5,7-8,12,14,16-19,28,31H,6,9-11,13H2,1-3H3,(H,29,32)/t14-,16+,17-,18?,19-/m1/s1
InChIKeyYHGRWLABDZJXSQ-OPPBIHTLSA-N
XLogP3.01
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide?
The IUPAC name of 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide (CID 70823397) is 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide is C[C@@H]1[C@H]2C[C@@H](C[C@H]1Nc1cnn(CC(=O)NC(CCO)c3ccncc3)c(=O)c1Cl)C2(C)C.
What is the InChIKey of 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide?
The InChIKey is YHGRWLABDZJXSQ-OPPBIHTLSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-14-17-10-16(24(17,2)3)11-19(14)28-20-12-27-30(23(33)22(20)25)13-21(32)29-18(6-9-31)15-4-7-26-8-5-15/h4-5,7-8,12,14,16-19,28,31H,6,9-11,13H2,1-3H3,(H,29,32)/t14-,16+,17-,18?,19-/m1/s1.
What are the key properties of 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide?
2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide has a molecular weight of 474.01 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-6-oxo-4-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]-N-(3-hydroxy-1-pyridin-4-ylpropyl)acetamide is sourced from PubChem (CID 70823397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).