3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one

C30H40N6O3 — CID 123157333

IUPAC3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCC1=CC(N2CCC(N(CCO)CCO)CC2)=CN2C(=O)C=C(c3cc4c(C)nc(C)cn4n3)C(C)CC=C12
InChIInChI=1S/C30H40N6O3/c1-20-5-6-28-21(2)15-25(33-9-7-24(8-10-33)34(11-13-37)12-14-38)19-35(28)30(39)16-26(20)27-17-29-23(4)31-22(3)18-36(29)32-27/h6,15-20,24,37-38H,5,7-14H2,1-4H3
InChIKeyZQQUDJYVUCOLGN-UHFFFAOYSA-N
MW532.69 g/mol
LogP3.03
Rot. Bonds7

About 3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one

3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one (PubChem CID 123157333) has the molecular formula C30H40N6O3 and a molecular weight of 532.69 g/mol. Its IUPAC name is 3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one.

Molecular Properties

Compound Name3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one
PubChem CID123157333
Molecular FormulaC30H40N6O3
Molecular Weight532.69 g/mol
Exact Mass532.32
IUPAC Name3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one
SMILESCC1=CC(N2CCC(N(CCO)CCO)CC2)=CN2C(=O)C=C(c3cc4c(C)nc(C)cn4n3)C(C)CC=C12
InChIInChI=1S/C30H40N6O3/c1-20-5-6-28-21(2)15-25(33-9-7-24(8-10-33)34(11-13-37)12-14-38)19-35(28)30(39)16-26(20)27-17-29-23(4)31-22(3)18-36(29)32-27/h6,15-20,24,37-38H,5,7-14H2,1-4H3
InChIKeyZQQUDJYVUCOLGN-UHFFFAOYSA-N
XLogP3.03
TPSA97.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.69
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one with MolForge

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Related Compounds

8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-3-piperazin-1-yl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123762775
8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-3-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123307583
3-[4-(diethylamino)piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123446416
8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-3-(1-methylpiperidin-4-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123640628
8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-9-methyl-3-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123774297
3-[1-(2-hydroxyethyl)piperidin-4-yl]-1,9-dimethyl-8-(1-methylindazol-5-yl)-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123562864
2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-6-(4-methylpiperazin-1-yl)quinazoline
CID 156905453
2-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-7-[4-[2-hydroxyethyl(methyl)amino]piperidin-1-yl]-9-methylpyrazino[1,2-a]pyrimidin-4-one;7-(1-ethylpiperidin-4-yl)-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrazino[1,2-a]pyrimidin-4-one;7-[1-(2-hydroxyethyl)piperidin-4-yl]-2-(2-methylimidazo[1,2-a]pyridin-6-yl)pyrazino[1,2-a]pyrimidin-4-one;2-(2-methylimidazo[1,2-a]pyridin-6-yl)-7-(1-methylpiperidin-4-yl)pyrazino[1,2-a]pyrimidin-4-one
CID 161452259
8-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-3-[4-(2-methoxyethyl)piperazin-1-yl]-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123883919
4-[3-(diethylamino)pyrrolidin-1-yl]-2,6-dimethylpyridine-3-carboxylic acid
CID 81037184
8-(2,8-dimethylimidazo[1,2-a]pyridin-6-yl)-3-(1-ethylpiperidin-4-yl)-9-methyl-9,10-dihydropyrido[1,2-a]azocin-6-one
CID 123964660
4,6-dimethylpyrazolo[1,5-a]pyrazine-2-carboxamide
CID 156754889

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The IUPAC name of 3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one (CID 123157333) is 3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one.
What is the SMILES notation for 3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The canonical SMILES for 3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one is CC1=CC(N2CCC(N(CCO)CCO)CC2)=CN2C(=O)C=C(c3cc4c(C)nc(C)cn4n3)C(C)CC=C12.
What is the InChIKey of 3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
The InChIKey is ZQQUDJYVUCOLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N6O3/c1-20-5-6-28-21(2)15-25(33-9-7-24(8-10-33)34(11-13-37)12-14-38)19-35(28)30(39)16-26(20)27-17-29-23(4)31-22(3)18-36(29)32-27/h6,15-20,24,37-38H,5,7-14H2,1-4H3.
What are the key properties of 3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one?
3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one has a molecular weight of 532.69 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-hydroxyethyl)amino]piperidin-1-yl]-8-(4,6-dimethylpyrazolo[1,5-a]pyrazin-2-yl)-1,9-dimethyl-9,10-dihydropyrido[1,2-a]azocin-6-one is sourced from PubChem (CID 123157333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).