2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline]

C24H27NO2 — CID 21219404

IUPAC2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline]
SMILESC1=C2CCC3(CC2(c2ccccc2)CCN1Cc1ccccc1)OCCO3
InChIInChI=1S/C24H27NO2/c1-3-7-20(8-4-1)17-25-14-13-23(21-9-5-2-6-10-21)19-24(26-15-16-27-24)12-11-22(23)18-25/h1-10,18H,11-17,19H2
InChIKeyYCAFZYPYZORZCF-UHFFFAOYSA-N
MW361.49 g/mol
LogP4.64
Rot. Bonds3

About 2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline]

2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline] (PubChem CID 21219404) has the molecular formula C24H27NO2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline].

Molecular Properties

Compound Name2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline]
PubChem CID21219404
Molecular FormulaC24H27NO2
Molecular Weight361.49 g/mol
Exact Mass361.20
IUPAC Name2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline]
SMILESC1=C2CCC3(CC2(c2ccccc2)CCN1Cc1ccccc1)OCCO3
InChIInChI=1S/C24H27NO2/c1-3-7-20(8-4-1)17-25-14-13-23(21-9-5-2-6-10-21)19-24(26-15-16-27-24)12-11-22(23)18-25/h1-10,18H,11-17,19H2
InChIKeyYCAFZYPYZORZCF-UHFFFAOYSA-N
XLogP4.64
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline]?
The IUPAC name of 2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline] (CID 21219404) is 2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline].
What is the SMILES notation for 2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline]?
The canonical SMILES for 2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline] is C1=C2CCC3(CC2(c2ccccc2)CCN1Cc1ccccc1)OCCO3.
What is the InChIKey of 2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline]?
The InChIKey is YCAFZYPYZORZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO2/c1-3-7-20(8-4-1)17-25-14-13-23(21-9-5-2-6-10-21)19-24(26-15-16-27-24)12-11-22(23)18-25/h1-10,18H,11-17,19H2.
What are the key properties of 2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline]?
2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline] has a molecular weight of 361.49 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-benzyl-4'a-phenylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-isoquinoline] is sourced from PubChem (CID 21219404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).