5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one

C24H29F2N3O2 — CID 71468599

IUPAC5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one
SMILESCC1c2c(cc(CN3CCC(F)(F)CC3)c3cccnc23)C(=O)N1[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C24H29F2N3O2/c1-15-21-18(23(31)29(15)19-6-2-3-7-20(19)30)13-16(17-5-4-10-27-22(17)21)14-28-11-8-24(25,26)9-12-28/h4-5,10,13,15,19-20,30H,2-3,6-9,11-12,14H2,1H3/t15?,19-,20+/m1/s1
InChIKeyUCUVEZNKJSKRHW-ONDDXQNRSA-N
MW429.51 g/mol
LogP4.29
Rot. Bonds3

About 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one

5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one (PubChem CID 71468599) has the molecular formula C24H29F2N3O2 and a molecular weight of 429.51 g/mol. Its IUPAC name is 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one.

Molecular Properties

Compound Name5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one
PubChem CID71468599
Molecular FormulaC24H29F2N3O2
Molecular Weight429.51 g/mol
Exact Mass429.22
IUPAC Name5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one
SMILESCC1c2c(cc(CN3CCC(F)(F)CC3)c3cccnc23)C(=O)N1[C@@H]1CCCC[C@@H]1O
InChIInChI=1S/C24H29F2N3O2/c1-15-21-18(23(31)29(15)19-6-2-3-7-20(19)30)13-16(17-5-4-10-27-22(17)21)14-28-11-8-24(25,26)9-12-28/h4-5,10,13,15,19-20,30H,2-3,6-9,11-12,14H2,1H3/t15?,19-,20+/m1/s1
InChIKeyUCUVEZNKJSKRHW-ONDDXQNRSA-N
XLogP4.29
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468459
8-[(1S,2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468740
5-[(4-cyclopropylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468854
5-[(4-fluoro-4-pyridin-2-ylpiperidin-1-yl)methyl]-2-[(2S)-2-hydroxycyclohexyl]-1H-benzo[e]isoindol-3-one
CID 71468853
5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
CID 71469208
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methylpiperidin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71467423
5-[(6-chloro-3-pyridinyl)methyl]-8-[(1S,2S)-2-hydroxycyclohexyl]-9-(2-hydroxyethyl)-9H-pyrrolo[3,4-h]quinolin-7-one
CID 54763442
3-[(1S,2S)-2-hydroxycyclohexyl]-1-methyl-6-[(6-methyl-3-pyridinyl)methyl]-2H-pyrido[3,2-h]quinazolin-4-one
CID 130229886
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71468337
2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71014493
ethane;2-[(2S)-2-hydroxycyclohexyl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one;2-[(3R)-3-hydroxyoxan-4-yl]-5-(piperidin-1-ylmethyl)-1H-benzo[e]isoindol-3-one
CID 162108266
6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-3-[[4-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 142597977

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one?
The IUPAC name of 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one (CID 71468599) is 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one.
What is the SMILES notation for 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one?
The canonical SMILES for 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one is CC1c2c(cc(CN3CCC(F)(F)CC3)c3cccnc23)C(=O)N1[C@@H]1CCCC[C@@H]1O.
What is the InChIKey of 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one?
The InChIKey is UCUVEZNKJSKRHW-ONDDXQNRSA-N. The full InChI is InChI=1S/C24H29F2N3O2/c1-15-21-18(23(31)29(15)19-6-2-3-7-20(19)30)13-16(17-5-4-10-27-22(17)21)14-28-11-8-24(25,26)9-12-28/h4-5,10,13,15,19-20,30H,2-3,6-9,11-12,14H2,1H3/t15?,19-,20+/m1/s1.
What are the key properties of 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one?
5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one has a molecular weight of 429.51 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one is sourced from PubChem (CID 71468599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).