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

C25H33N3O2 — CID 71468459

IUPAC5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
SMILESCC1(C)CCN(Cc2cc3c(c4ncccc24)CN(C2CCCCC2O)C3=O)CC1
InChIInChI=1S/C25H33N3O2/c1-25(2)9-12-27(13-10-25)15-17-14-19-20(23-18(17)6-5-11-26-23)16-28(24(19)30)21-7-3-4-8-22(21)29/h5-6,11,14,21-22,29H,3-4,7-10,12-13,15-16H2,1-2H3
InChIKeyNTLLKQXIMKLIQF-UHFFFAOYSA-N
MW407.56 g/mol
LogP4.12
Rot. Bonds3

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

5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one (PubChem CID 71468459) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one.

Molecular Properties

Compound Name5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
PubChem CID71468459
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Name5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one
SMILESCC1(C)CCN(Cc2cc3c(c4ncccc24)CN(C2CCCCC2O)C3=O)CC1
InChIInChI=1S/C25H33N3O2/c1-25(2)9-12-27(13-10-25)15-17-14-19-20(23-18(17)6-5-11-26-23)16-28(24(19)30)21-7-3-4-8-22(21)29/h5-6,11,14,21-22,29H,3-4,7-10,12-13,15-16H2,1-2H3
InChIKeyNTLLKQXIMKLIQF-UHFFFAOYSA-N
XLogP4.12
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one with MolForge

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Related Compounds

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-[(4,4-difluoropiperidin-1-yl)methyl]-8-[(1R,2S)-2-hydroxycyclohexyl]-9-methyl-9H-pyrrolo[3,4-h]quinolin-7-one
CID 71468599
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-methylpiperidin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71467423
2-(2-hydroxycyclohexyl)-5-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71014493
2-[(1S,2S)-2-hydroxycyclohexyl]-5-[(4-pyridin-3-ylpiperazin-1-yl)methyl]-1H-benzo[e]isoindol-3-one
CID 71468337
5-[(3,3-difluoropiperidin-1-yl)methyl]-2-(2-hydroxycyclohexyl)-1H-benzo[e]isoindol-3-one
CID 71469208
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
5,7-bis(piperidin-1-ylmethyl)quinolin-8-ol
CID 3470863
2,3-dihydroxybutanedioic acid;1-[[6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-4-pyridin-2-ylpiperidine-4-carbonitrile
CID 163876068

Frequently Asked Questions

What is the IUPAC name of 5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one?
The IUPAC name of 5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one (CID 71468459) is 5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one.
What is the SMILES notation for 5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one?
The canonical SMILES for 5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one is CC1(C)CCN(Cc2cc3c(c4ncccc24)CN(C2CCCCC2O)C3=O)CC1.
What is the InChIKey of 5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one?
The InChIKey is NTLLKQXIMKLIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-25(2)9-12-27(13-10-25)15-17-14-19-20(23-18(17)6-5-11-26-23)16-28(24(19)30)21-7-3-4-8-22(21)29/h5-6,11,14,21-22,29H,3-4,7-10,12-13,15-16H2,1-2H3.
What are the key properties of 5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one?
5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one has a molecular weight of 407.56 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,4-dimethylpiperidin-1-yl)methyl]-8-(2-hydroxycyclohexyl)-9H-pyrrolo[3,4-h]quinolin-7-one is sourced from PubChem (CID 71468459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).