cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate

C27H35N5O4 — CID 135217160

IUPACcyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)OC5CCCCC5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H35N5O4/c1-17-14-22(31-13-12-20(16-31)29-27(33)36-21-8-6-5-7-9-21)26-28-18(2)25(32(26)30-17)19-10-11-23(34-3)24(15-19)35-4/h10-11,14-15,20-21H,5-9,12-13,16H2,1-4H3,(H,29,33)/t20-/m1/s1
InChIKeyUFNIEJZKONALQO-HXUWFJFHSA-N
MW493.61 g/mol
LogP4.67
Rot. Bonds6

About cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate

cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate (PubChem CID 135217160) has the molecular formula C27H35N5O4 and a molecular weight of 493.61 g/mol. Its IUPAC name is cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namecyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
PubChem CID135217160
Molecular FormulaC27H35N5O4
Molecular Weight493.61 g/mol
Exact Mass493.27
IUPAC Namecyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)OC5CCCCC5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C27H35N5O4/c1-17-14-22(31-13-12-20(16-31)29-27(33)36-21-8-6-5-7-9-21)26-28-18(2)25(32(26)30-17)19-10-11-23(34-3)24(15-19)35-4/h10-11,14-15,20-21H,5-9,12-13,16H2,1-4H3,(H,29,33)/t20-/m1/s1
InChIKeyUFNIEJZKONALQO-HXUWFJFHSA-N
XLogP4.67
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate (CID 135217160) is cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate is COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(=O)OC5CCCCC5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is UFNIEJZKONALQO-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H35N5O4/c1-17-14-22(31-13-12-20(16-31)29-27(33)36-21-8-6-5-7-9-21)26-28-18(2)25(32(26)30-17)19-10-11-23(34-3)24(15-19)35-4/h10-11,14-15,20-21H,5-9,12-13,16H2,1-4H3,(H,29,33)/t20-/m1/s1.
What are the key properties of cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 493.61 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 135217160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).