(2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide

C29H33N5O4 — CID 142400776

IUPAC(2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NC(=O)[C@@H](OC)c5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C29H33N5O4/c1-18-15-23(33-14-13-22(17-33)31-29(35)27(38-5)20-9-7-6-8-10-20)28-30-19(2)26(34(28)32-18)21-11-12-24(36-3)25(16-21)37-4/h6-12,15-16,22,27H,13-14,17H2,1-5H3,(H,31,35)/t22?,27-/m0/s1
InChIKeyHKJCAIVGNXQKDP-ZUILJJEPSA-N
MW515.61 g/mol
LogP4.11
Rot. Bonds8

About (2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide

(2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide (PubChem CID 142400776) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is (2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide
PubChem CID142400776
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name(2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide
SMILESCOc1ccc(-c2c(C)nc3c(N4CCC(NC(=O)[C@@H](OC)c5ccccc5)C4)cc(C)nn23)cc1OC
InChIInChI=1S/C29H33N5O4/c1-18-15-23(33-14-13-22(17-33)31-29(35)27(38-5)20-9-7-6-8-10-20)28-30-19(2)26(34(28)32-18)21-11-12-24(36-3)25(16-21)37-4/h6-12,15-16,22,27H,13-14,17H2,1-5H3,(H,31,35)/t22?,27-/m0/s1
InChIKeyHKJCAIVGNXQKDP-ZUILJJEPSA-N
XLogP4.11
TPSA90.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 6619702
3-(3,4-Dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholinoethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 4904109
8-(2,5-Dihydropyrrol-1-yl)-3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazine
CID 135207494
Tert-butyl 3-[3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazin-8-yl]imidazolidine-1-carboxylate
CID 135207509
cyclohexyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217160
benzyl N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217161
(3-methylphenyl) N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]carbamate
CID 135217162
(2S)-N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide
CID 135217174
8-(3,3-Difluoropyrrolidin-1-yl)-3-(3,4-dimethoxyphenyl)-2,6-dimethyl-imidazo[1,2-b]pyridazine
CID 135217183
N-[(3R)-1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217192
CID 135217195
CID 135217195
N-[(3R)-1-[3-(3-fluoro-4-methoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 135217196

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide?
The IUPAC name of (2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide (CID 142400776) is (2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide.
What is the SMILES notation for (2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide?
The canonical SMILES for (2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide is COc1ccc(-c2c(C)nc3c(N4CCC(NC(=O)[C@@H](OC)c5ccccc5)C4)cc(C)nn23)cc1OC.
What is the InChIKey of (2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide?
The InChIKey is HKJCAIVGNXQKDP-ZUILJJEPSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-18-15-23(33-14-13-22(17-33)31-29(35)27(38-5)20-9-7-6-8-10-20)28-30-19(2)26(34(28)32-18)21-11-12-24(36-3)25(16-21)37-4/h6-12,15-16,22,27H,13-14,17H2,1-5H3,(H,31,35)/t22?,27-/m0/s1.
What are the key properties of (2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide?
(2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide has a molecular weight of 515.61 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-[3-(3,4-dimethoxyphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]-2-methoxy-2-phenylacetamide is sourced from PubChem (CID 142400776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).