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

C28H31N5O4 — CID 135217161

IUPACbenzyl 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)OCc5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C28H31N5O4/c1-18-14-23(32-13-12-22(16-32)30-28(34)37-17-20-8-6-5-7-9-20)27-29-19(2)26(33(27)31-18)21-10-11-24(35-3)25(15-21)36-4/h5-11,14-15,22H,12-13,16-17H2,1-4H3,(H,30,34)/t22-/m1/s1
InChIKeyLHRNJVHQFGJRLK-JOCHJYFZSA-N
MW501.59 g/mol
LogP4.54
Rot. Bonds7

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

benzyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate (PubChem CID 135217161) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is benzyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
PubChem CID135217161
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Namebenzyl 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)OCc5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C28H31N5O4/c1-18-14-23(32-13-12-22(16-32)30-28(34)37-17-20-8-6-5-7-9-20)27-29-19(2)26(33(27)31-18)21-10-11-24(35-3)25(15-21)36-4/h5-11,14-15,22H,12-13,16-17H2,1-4H3,(H,30,34)/t22-/m1/s1
InChIKeyLHRNJVHQFGJRLK-JOCHJYFZSA-N
XLogP4.54
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate (CID 135217161) is benzyl 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 benzyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for benzyl 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)OCc5ccccc5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of benzyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is LHRNJVHQFGJRLK-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-18-14-23(32-13-12-22(16-32)30-28(34)37-17-20-8-6-5-7-9-20)27-29-19(2)26(33(27)31-18)21-10-11-24(35-3)25(15-21)36-4/h5-11,14-15,22H,12-13,16-17H2,1-4H3,(H,30,34)/t22-/m1/s1.
What are the key properties of benzyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
benzyl 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 501.59 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 135217161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).