(2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate

C33H48N4O3 — CID 157287770

IUPAC(2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate
SMILESCN1CCC2CN(Cc3ccccc3)CC2(CO)C1.COC(=O)C12CN(C)CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C17H24N2O2.C16H24N2O/c1-18-9-8-15-11-19(10-14-6-4-3-5-7-14)13-17(15,12-18)16(20)21-2;1-17-8-7-15-10-18(12-16(15,11-17)13-19)9-14-5-3-2-4-6-14/h3-7,15H,8-13H2,1-2H3;2-6,15,19H,7-13H2,1H3
InChIKeyBALATJONNLSJBP-UHFFFAOYSA-N
MW548.77 g/mol
LogP3.05
Rot. Bonds6

About (2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate

(2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate (PubChem CID 157287770) has the molecular formula C33H48N4O3 and a molecular weight of 548.77 g/mol. Its IUPAC name is (2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate.

Molecular Properties

Compound Name(2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate
PubChem CID157287770
Molecular FormulaC33H48N4O3
Molecular Weight548.77 g/mol
Exact Mass548.37
IUPAC Name(2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate
SMILESCN1CCC2CN(Cc3ccccc3)CC2(CO)C1.COC(=O)C12CN(C)CCC1CN(Cc1ccccc1)C2
InChIInChI=1S/C17H24N2O2.C16H24N2O/c1-18-9-8-15-11-19(10-14-6-4-3-5-7-14)13-17(15,12-18)16(20)21-2;1-17-8-7-15-10-18(12-16(15,11-17)13-19)9-14-5-3-2-4-6-14/h3-7,15H,8-13H2,1-2H3;2-6,15,19H,7-13H2,1H3
InChIKeyBALATJONNLSJBP-UHFFFAOYSA-N
XLogP3.05
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.77
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate?
The IUPAC name of (2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate (CID 157287770) is (2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate.
What is the SMILES notation for (2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate?
The canonical SMILES for (2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate is CN1CCC2CN(Cc3ccccc3)CC2(CO)C1.COC(=O)C12CN(C)CCC1CN(Cc1ccccc1)C2.
What is the InChIKey of (2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate?
The InChIKey is BALATJONNLSJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2.C16H24N2O/c1-18-9-8-15-11-19(10-14-6-4-3-5-7-14)13-17(15,12-18)16(20)21-2;1-17-8-7-15-10-18(12-16(15,11-17)13-19)9-14-5-3-2-4-6-14/h3-7,15H,8-13H2,1-2H3;2-6,15,19H,7-13H2,1H3.
What are the key properties of (2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate?
(2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate has a molecular weight of 548.77 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-3a-yl)methanol;methyl 2-benzyl-5-methyl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylate is sourced from PubChem (CID 157287770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).