(4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

C23H26N2O2 — CID 142958426

IUPAC(4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccccc4)CC32C)O[C@@H]1C
InChIInChI=1S/C23H26N2O2/c1-4-21-16(2)26-23(27-21)12-8-9-18-13-20-17(14-22(18,23)3)15-24-25(20)19-10-6-5-7-11-19/h4-7,10-11,13,15-16,21H,1,8-9,12,14H2,2-3H3/t16-,21-,22?,23?/m1/s1
InChIKeyAIYWTIYCSFHEQX-IRVXSINZSA-N
MW362.47 g/mol
LogP4.69
Rot. Bonds2

About (4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]

(4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (PubChem CID 142958426) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is (4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].

Molecular Properties

Compound Name(4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
PubChem CID142958426
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name(4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
SMILESC=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccccc4)CC32C)O[C@@H]1C
InChIInChI=1S/C23H26N2O2/c1-4-21-16(2)26-23(27-21)12-8-9-18-13-20-17(14-22(18,23)3)15-24-25(20)19-10-6-5-7-11-19/h4-7,10-11,13,15-16,21H,1,8-9,12,14H2,2-3H3/t16-,21-,22?,23?/m1/s1
InChIKeyAIYWTIYCSFHEQX-IRVXSINZSA-N
XLogP4.69
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R,4'aS,5R)-4,5-bis(ethenyl)-4'a-methyl-1'-pyridin-4-ylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 11337835
4,5-bis(ethenyl)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 75019941
(4R,4'aS,5R)-1'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713683
(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 58713710
(4S,4'aS,6S)-1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713719
1'-(4-fluorophenyl)-4,4'a,6-trimethylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 75019977
(2S,4S,4'aS)-4-ethenyl-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 142958540
(3aR,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,7aR)-1'-(4-fluorophenyl)-4'a-methylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,4'aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(3aS,6aR)-1'-(4-fluorophenyl)-4'a-methylspiro[4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxole-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 160972508
(4R,4'aS,5R)-1'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 11383004
(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713755
(4S,4'aS,5S)-1'-(4-fluorophenyl)-4,5-bis(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,5R)-1'-(4-fluorophenyl)-4'a-methyl-4,5-bis(phenylmethoxymethyl)spiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4S,5S)-1'-(4-fluorophenyl)-4,5-bis(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,5R)-1'-(4-fluorophenyl)-4,5-bis(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 159171094
(2S,4R,4'aS)-4-ethenyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 11302609

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The IUPAC name of (4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] (CID 142958426) is (4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole].
What is the SMILES notation for (4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The canonical SMILES for (4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccccc4)CC32C)O[C@@H]1C.
What is the InChIKey of (4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
The InChIKey is AIYWTIYCSFHEQX-IRVXSINZSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-4-21-16(2)26-23(27-21)12-8-9-18-13-20-17(14-22(18,23)3)15-24-25(20)19-10-6-5-7-11-19/h4-7,10-11,13,15-16,21H,1,8-9,12,14H2,2-3H3/t16-,21-,22?,23?/m1/s1.
What are the key properties of (4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]?
(4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] has a molecular weight of 362.47 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole] is sourced from PubChem (CID 142958426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).