1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride

C20H31ClN2O2 — CID 171326134

IUPAC1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCC(C)N1CC[C@@H]2CN(C(=O)CCc3ccccc3)C[C@]2(CO)C1.Cl
InChIInChI=1S/C20H30N2O2.ClH/c1-16(2)21-11-10-18-12-22(14-20(18,13-21)15-23)19(24)9-8-17-6-4-3-5-7-17;/h3-7,16,18,23H,8-15H2,1-2H3;1H/t18-,20+;/m1./s1
InChIKeyIEFYXUKLVDIYQL-VDWUQFQWSA-N
MW366.93 g/mol
LogP2.59
Rot. Bonds5

About 1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride

1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride (PubChem CID 171326134) has the molecular formula C20H31ClN2O2 and a molecular weight of 366.93 g/mol. Its IUPAC name is 1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride
PubChem CID171326134
Molecular FormulaC20H31ClN2O2
Molecular Weight366.93 g/mol
Exact Mass366.21
IUPAC Name1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride
SMILESCC(C)N1CC[C@@H]2CN(C(=O)CCc3ccccc3)C[C@]2(CO)C1.Cl
InChIInChI=1S/C20H30N2O2.ClH/c1-16(2)21-11-10-18-12-22(14-20(18,13-21)15-23)19(24)9-8-17-6-4-3-5-7-17;/h3-7,16,18,23H,8-15H2,1-2H3;1H/t18-,20+;/m1./s1
InChIKeyIEFYXUKLVDIYQL-VDWUQFQWSA-N
XLogP2.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.93
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride?
The IUPAC name of 1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride (CID 171326134) is 1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride?
The canonical SMILES for 1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride is CC(C)N1CC[C@@H]2CN(C(=O)CCc3ccccc3)C[C@]2(CO)C1.Cl.
What is the InChIKey of 1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride?
The InChIKey is IEFYXUKLVDIYQL-VDWUQFQWSA-N. The full InChI is InChI=1S/C20H30N2O2.ClH/c1-16(2)21-11-10-18-12-22(14-20(18,13-21)15-23)19(24)9-8-17-6-4-3-5-7-17;/h3-7,16,18,23H,8-15H2,1-2H3;1H/t18-,20+;/m1./s1.
What are the key properties of 1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride?
1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride has a molecular weight of 366.93 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,7aS)-3a-(hydroxymethyl)-5-propan-2-yl-1,3,4,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 171326134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).