4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

C26H35N5O — CID 89185835

IUPAC4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC=C(Cn1ncc(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(C2CC2)c1=O)NCc1ccncc1
InChIInChI=1S/C26H35N5O/c1-16(28-13-18-7-9-27-10-8-18)15-31-25(32)24(19-5-6-19)23(14-29-31)30-22-12-20-11-21(17(22)2)26(20,3)4/h7-10,14,17,19-22,28,30H,1,5-6,11-13,15H2,2-4H3/t17-,20+,21-,22-/m1/s1
InChIKeyFUYGWKBYHKYUCP-XYEHWOGUSA-N
MW433.60 g/mol
LogP4.30
Rot. Bonds8

About 4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one

4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (PubChem CID 89185835) has the molecular formula C26H35N5O and a molecular weight of 433.60 g/mol. Its IUPAC name is 4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
PubChem CID89185835
Molecular FormulaC26H35N5O
Molecular Weight433.60 g/mol
Exact Mass433.28
IUPAC Name4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one
SMILESC=C(Cn1ncc(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(C2CC2)c1=O)NCc1ccncc1
InChIInChI=1S/C26H35N5O/c1-16(28-13-18-7-9-27-10-8-18)15-31-25(32)24(19-5-6-19)23(14-29-31)30-22-12-20-11-21(17(22)2)26(20,3)4/h7-10,14,17,19-22,28,30H,1,5-6,11-13,15H2,2-4H3/t17-,20+,21-,22-/m1/s1
InChIKeyFUYGWKBYHKYUCP-XYEHWOGUSA-N
XLogP4.30
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The IUPAC name of 4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one (CID 89185835) is 4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one.
What is the SMILES notation for 4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The canonical SMILES for 4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is C=C(Cn1ncc(N[C@@H]2C[C@@H]3C[C@H]([C@H]2C)C3(C)C)c(C2CC2)c1=O)NCc1ccncc1.
What is the InChIKey of 4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
The InChIKey is FUYGWKBYHKYUCP-XYEHWOGUSA-N. The full InChI is InChI=1S/C26H35N5O/c1-16(28-13-18-7-9-27-10-8-18)15-31-25(32)24(19-5-6-19)23(14-29-31)30-22-12-20-11-21(17(22)2)26(20,3)4/h7-10,14,17,19-22,28,30H,1,5-6,11-13,15H2,2-4H3/t17-,20+,21-,22-/m1/s1.
What are the key properties of 4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one?
4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one has a molecular weight of 433.60 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[2-(pyridin-4-ylmethylamino)prop-2-enyl]-5-[[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-3-one is sourced from PubChem (CID 89185835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).