2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate

C23H29N5O3 — CID 91243459

IUPAC2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate
SMILES[H]/N=c1\c(C#N)c2c(nn1-c1ccc(C(=O)OCCN(CC)CC)cc1)COC(C)(C)C2
InChIInChI=1S/C23H29N5O3/c1-5-27(6-2)11-12-30-22(29)16-7-9-17(10-8-16)28-21(25)19(14-24)18-13-23(3,4)31-15-20(18)26-28/h7-10,25H,5-6,11-13,15H2,1-4H3/b25-21+
InChIKeyVGGOGIIEVRCURN-NJNXFGOHSA-N
MW423.52 g/mol
LogP2.57
Rot. Bonds7

About 2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate

2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate (PubChem CID 91243459) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate
PubChem CID91243459
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate
SMILES[H]/N=c1\c(C#N)c2c(nn1-c1ccc(C(=O)OCCN(CC)CC)cc1)COC(C)(C)C2
InChIInChI=1S/C23H29N5O3/c1-5-27(6-2)11-12-30-22(29)16-7-9-17(10-8-16)28-21(25)19(14-24)18-13-23(3,4)31-15-20(18)26-28/h7-10,25H,5-6,11-13,15H2,1-4H3/b25-21+
InChIKeyVGGOGIIEVRCURN-NJNXFGOHSA-N
XLogP2.57
TPSA104.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate?
The IUPAC name of 2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate (CID 91243459) is 2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate.
What is the SMILES notation for 2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate?
The canonical SMILES for 2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate is [H]/N=c1\c(C#N)c2c(nn1-c1ccc(C(=O)OCCN(CC)CC)cc1)COC(C)(C)C2.
What is the InChIKey of 2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate?
The InChIKey is VGGOGIIEVRCURN-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-5-27(6-2)11-12-30-22(29)16-7-9-17(10-8-16)28-21(25)19(14-24)18-13-23(3,4)31-15-20(18)26-28/h7-10,25H,5-6,11-13,15H2,1-4H3/b25-21+.
What are the key properties of 2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate?
2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate has a molecular weight of 423.52 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 4-(4-cyano-3-imino-6,6-dimethyl-5,8-dihydropyrano[3,4-c]pyridazin-2-yl)benzoate is sourced from PubChem (CID 91243459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).