(4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one

C22H29NO4 — CID 10970720

IUPAC(4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one
SMILESCOc1cccc([C@]23CCN(CC4CC4)C(=O)[C@@H]2CCC2(C3)OCCO2)c1
InChIInChI=1S/C22H29NO4/c1-25-18-4-2-3-17(13-18)21-9-10-23(14-16-5-6-16)20(24)19(21)7-8-22(15-21)26-11-12-27-22/h2-4,13,16,19H,5-12,14-15H2,1H3/t19-,21+/m0/s1
InChIKeyWDVUQFGGNDXRRM-PZJWPPBQSA-N
MW371.48 g/mol
LogP3.12
Rot. Bonds4

About (4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one

(4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one (PubChem CID 10970720) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is (4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one.

Molecular Properties

Compound Name(4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one
PubChem CID10970720
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Name(4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one
SMILESCOc1cccc([C@]23CCN(CC4CC4)C(=O)[C@@H]2CCC2(C3)OCCO2)c1
InChIInChI=1S/C22H29NO4/c1-25-18-4-2-3-17(13-18)21-9-10-23(14-16-5-6-16)20(24)19(21)7-8-22(15-21)26-11-12-27-22/h2-4,13,16,19H,5-12,14-15H2,1H3/t19-,21+/m0/s1
InChIKeyWDVUQFGGNDXRRM-PZJWPPBQSA-N
XLogP3.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one?
The IUPAC name of (4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one (CID 10970720) is (4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one.
What is the SMILES notation for (4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one?
The canonical SMILES for (4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one is COc1cccc([C@]23CCN(CC4CC4)C(=O)[C@@H]2CCC2(C3)OCCO2)c1.
What is the InChIKey of (4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one?
The InChIKey is WDVUQFGGNDXRRM-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H29NO4/c1-25-18-4-2-3-17(13-18)21-9-10-23(14-16-5-6-16)20(24)19(21)7-8-22(15-21)26-11-12-27-22/h2-4,13,16,19H,5-12,14-15H2,1H3/t19-,21+/m0/s1.
What are the key properties of (4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one?
(4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one has a molecular weight of 371.48 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4'aS,8'aR)-2'-(cyclopropylmethyl)-4'a-(3-methoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,5,7,8,8a-hexahydroisoquinoline]-1'-one is sourced from PubChem (CID 10970720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).