3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine

C28H29N7O2 — CID 135217260

IUPAC3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](n5cc(-c6ccccc6)nn5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C28H29N7O2/c1-18-14-24(33-13-12-22(16-33)34-17-23(30-32-34)20-8-6-5-7-9-20)28-29-19(2)27(35(28)31-18)21-10-11-25(36-3)26(15-21)37-4/h5-11,14-15,17,22H,12-13,16H2,1-4H3/t22-/m1/s1
InChIKeyKAMWZROKUBNTKY-JOCHJYFZSA-N
MW495.59 g/mol
LogP4.74
Rot. Bonds6

About 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine

3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine (PubChem CID 135217260) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
PubChem CID135217260
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC Name3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](n5cc(-c6ccccc6)nn5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C28H29N7O2/c1-18-14-24(33-13-12-22(16-33)34-17-23(30-32-34)20-8-6-5-7-9-20)28-29-19(2)27(35(28)31-18)21-10-11-25(36-3)26(15-21)37-4/h5-11,14-15,17,22H,12-13,16H2,1-4H3/t22-/m1/s1
InChIKeyKAMWZROKUBNTKY-JOCHJYFZSA-N
XLogP4.74
TPSA82.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine (CID 135217260) is 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](n5cc(-c6ccccc6)nn5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
The InChIKey is KAMWZROKUBNTKY-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-18-14-24(33-13-12-22(16-33)34-17-23(30-32-34)20-8-6-5-7-9-20)28-29-19(2)27(35(28)31-18)21-10-11-25(36-3)26(15-21)37-4/h5-11,14-15,17,22H,12-13,16H2,1-4H3/t22-/m1/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine?
3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine has a molecular weight of 495.59 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-2,6-dimethyl-8-[(3R)-3-(4-phenyltriazol-1-yl)pyrrolidin-1-yl]imidazo[1,2-b]pyridazine is sourced from PubChem (CID 135217260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).