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

C28H31N5O4 — CID 135217162

IUPAC(3-methylphenyl) 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)Oc5cccc(C)c5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C28H31N5O4/c1-17-7-6-8-22(13-17)37-28(34)30-21-11-12-32(16-21)23-14-18(2)31-33-26(19(3)29-27(23)33)20-9-10-24(35-4)25(15-20)36-5/h6-10,13-15,21H,11-12,16H2,1-5H3,(H,30,34)/t21-/m1/s1
InChIKeyGZVRZYXGUFATOX-OAQYLSRUSA-N
MW501.59 g/mol
LogP4.71
Rot. Bonds6

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

(3-methylphenyl) N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate (PubChem CID 135217162) has the molecular formula C28H31N5O4 and a molecular weight of 501.59 g/mol. Its IUPAC name is (3-methylphenyl) N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Name(3-methylphenyl) N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
PubChem CID135217162
Molecular FormulaC28H31N5O4
Molecular Weight501.59 g/mol
Exact Mass501.24
IUPAC Name(3-methylphenyl) 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)Oc5cccc(C)c5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C28H31N5O4/c1-17-7-6-8-22(13-17)37-28(34)30-21-11-12-32(16-21)23-14-18(2)31-33-26(19(3)29-27(23)33)20-9-10-24(35-4)25(15-20)36-5/h6-10,13-15,21H,11-12,16H2,1-5H3,(H,30,34)/t21-/m1/s1
InChIKeyGZVRZYXGUFATOX-OAQYLSRUSA-N
XLogP4.71
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of (3-methylphenyl) N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate (CID 135217162) is (3-methylphenyl) 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 (3-methylphenyl) N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for (3-methylphenyl) 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)Oc5cccc(C)c5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of (3-methylphenyl) N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is GZVRZYXGUFATOX-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H31N5O4/c1-17-7-6-8-22(13-17)37-28(34)30-21-11-12-32(16-21)23-14-18(2)31-33-26(19(3)29-27(23)33)20-9-10-24(35-4)25(15-20)36-5/h6-10,13-15,21H,11-12,16H2,1-5H3,(H,30,34)/t21-/m1/s1.
What are the key properties of (3-methylphenyl) N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate?
(3-methylphenyl) 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 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 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 135217162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).