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

C28H37N3O2 — CID 142597977

IUPAC6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-3-[[4-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccccc1C1(C)CCN(Cc2cc3c(nc2C)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1
InChIInChI=1S/C28H37N3O2/c1-19-8-4-5-9-23(19)28(3)12-14-30(15-13-28)17-21-16-22-24(29-20(21)2)18-31(27(22)33)25-10-6-7-11-26(25)32/h4-5,8-9,16,25-26,32H,6-7,10-15,17-18H2,1-3H3/t25-,26-/m0/s1
InChIKeyVSMHSUMIRWDDEM-UIOOFZCWSA-N
MW447.62 g/mol
LogP4.51
Rot. Bonds4

About 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

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 (PubChem CID 142597977) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-3-[[4-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID142597977
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name6-[(1S,2S)-2-hydroxycyclohexyl]-2-methyl-3-[[4-methyl-4-(2-methylphenyl)piperidin-1-yl]methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1ccccc1C1(C)CCN(Cc2cc3c(nc2C)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1
InChIInChI=1S/C28H37N3O2/c1-19-8-4-5-9-23(19)28(3)12-14-30(15-13-28)17-21-16-22-24(29-20(21)2)18-31(27(22)33)25-10-6-7-11-26(25)32/h4-5,8-9,16,25-26,32H,6-7,10-15,17-18H2,1-3H3/t25-,26-/m0/s1
InChIKeyVSMHSUMIRWDDEM-UIOOFZCWSA-N
XLogP4.51
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1C1(C)CCN(Cc2cc3c(nc2C)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1.
What is the InChIKey of 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?
The InChIKey is VSMHSUMIRWDDEM-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-19-8-4-5-9-23(19)28(3)12-14-30(15-13-28)17-21-16-22-24(29-20(21)2)18-31(27(22)33)25-10-6-7-11-26(25)32/h4-5,8-9,16,25-26,32H,6-7,10-15,17-18H2,1-3H3/t25-,26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 447.62 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142597977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).