(3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine

C22H24N4O — CID 97404201

IUPAC(3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine
SMILESc1ccc([C@@]23CCN(c4ncccn4)C[C@@H]2CN(Cc2ccco2)C3)cc1
InChIInChI=1S/C22H24N4O/c1-2-6-18(7-3-1)22-9-12-26(21-23-10-5-11-24-21)15-19(22)14-25(17-22)16-20-8-4-13-27-20/h1-8,10-11,13,19H,9,12,14-17H2/t19-,22-/m0/s1
InChIKeyBHOFFDZNVARFKO-UGKGYDQZSA-N
MW360.46 g/mol
LogP3.35
Rot. Bonds4

About (3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine

(3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine (PubChem CID 97404201) has the molecular formula C22H24N4O and a molecular weight of 360.46 g/mol. Its IUPAC name is (3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine.

Molecular Properties

Compound Name(3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine
PubChem CID97404201
Molecular FormulaC22H24N4O
Molecular Weight360.46 g/mol
Exact Mass360.20
IUPAC Name(3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine
SMILESc1ccc([C@@]23CCN(c4ncccn4)C[C@@H]2CN(Cc2ccco2)C3)cc1
InChIInChI=1S/C22H24N4O/c1-2-6-18(7-3-1)22-9-12-26(21-23-10-5-11-24-21)15-19(22)14-25(17-22)16-20-8-4-13-27-20/h1-8,10-11,13,19H,9,12,14-17H2/t19-,22-/m0/s1
InChIKeyBHOFFDZNVARFKO-UGKGYDQZSA-N
XLogP3.35
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine with MolForge

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Related Compounds

(3aR,7aS)-6-(furan-2-ylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
CID 124813445
(1R,5S)-1-phenyl-3-pyrimidin-2-yl-3-azabicyclo[3.1.0]hexane
CID 123465502
(3aR,7aR)-6-(furan-2-ylmethyl)-1-methylsulfonyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
CID 97381136
(3aS,8aR)-N-(cyclopropylmethyl)-5-(furan-2-ylmethyl)-2-pyrimidin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829913
(6S)-4-(furan-2-ylmethyl)-8-pyridin-2-yl-1-oxa-4,8-diazaspiro[5.5]undecane
CID 97492059
2-[3-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-3-phenylpiperidin-1-yl]pyrimidine
CID 71174197
(4S,5S)-7-(furan-2-ylmethyl)-4-(pyridin-2-yloxymethyl)-2,7-diazaspiro[4.4]nonan-1-one
CID 97482590
8-(furan-2-ylmethyl)-2-methyl-4-phenyl-2,8-diazaspiro[4.5]decan-1-one
CID 131662088
(5R)-2-(furan-2-ylmethyl)-10-(pyridin-2-ylmethyl)-7-oxa-2,10-diazaspiro[4.6]undecane
CID 97472155
(3S,5R)-7-(furan-2-ylmethyl)-N-pyrimidin-2-yl-1-oxa-7-azaspiro[4.4]nonan-3-amine
CID 97486289
1-benzyl-1'-(furan-2-ylmethyl)spiro[2H-pyrrolo[3,2-b]pyridine-3,3'-pyrrolidine]
CID 131669703
(1R)-7-(furan-2-ylmethyl)-2-methyl-1-phenyl-2,7-diazaspiro[3.5]nonan-3-one
CID 97415566

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine?
The IUPAC name of (3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine (CID 97404201) is (3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine.
What is the SMILES notation for (3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine?
The canonical SMILES for (3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine is c1ccc([C@@]23CCN(c4ncccn4)C[C@@H]2CN(Cc2ccco2)C3)cc1.
What is the InChIKey of (3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine?
The InChIKey is BHOFFDZNVARFKO-UGKGYDQZSA-N. The full InChI is InChI=1S/C22H24N4O/c1-2-6-18(7-3-1)22-9-12-26(21-23-10-5-11-24-21)15-19(22)14-25(17-22)16-20-8-4-13-27-20/h1-8,10-11,13,19H,9,12,14-17H2/t19-,22-/m0/s1.
What are the key properties of (3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine?
(3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine has a molecular weight of 360.46 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(furan-2-ylmethyl)-7a-phenyl-5-pyrimidin-2-yl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine is sourced from PubChem (CID 97404201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).