(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]

C23H25N3O2 — CID 11337835

IUPAC(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]
SMILESC=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccncc4)C[C@@]32C)O[C@@H]1C=C
InChIInChI=1S/C23H25N3O2/c1-4-20-21(5-2)28-23(27-20)10-6-7-17-13-19-16(14-22(17,23)3)15-25-26(19)18-8-11-24-12-9-18/h4-5,8-9,11-13,15,20-21H,1-2,6-7,10,14H2,3H3/t20-,21-,22+/m1/s1
InChIKeyRYNADFJRVUFCHF-VSKRKVRLSA-N
MW375.47 g/mol
LogP4.25
Rot. Bonds3

About (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]

(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] (PubChem CID 11337835) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID11337835
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name(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]
SMILESC=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccncc4)C[C@@]32C)O[C@@H]1C=C
InChIInChI=1S/C23H25N3O2/c1-4-20-21(5-2)28-23(27-20)10-6-7-17-13-19-16(14-22(17,23)3)15-25-26(19)18-8-11-24-12-9-18/h4-5,8-9,11-13,15,20-21H,1-2,6-7,10,14H2,3H3/t20-,21-,22+/m1/s1
InChIKeyRYNADFJRVUFCHF-VSKRKVRLSA-N
XLogP4.25
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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] with MolForge

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Related Compounds

(4R,5R)-4-ethenyl-4'a,5-dimethyl-1'-phenylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 142958426
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'-cyclopentyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 11383004
(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
(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
(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'-benzyl-4,5-bis(ethenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713683
(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,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 58713710
(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
(4R,5R)-4,5-bis[(4-chlorophenyl)methoxymethyl]-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713743

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccncc4)C[C@@]32C)O[C@@H]1C=C.
What is the InChIKey of (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]?
The InChIKey is RYNADFJRVUFCHF-VSKRKVRLSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-4-20-21(5-2)28-23(27-20)10-6-7-17-13-19-16(14-22(17,23)3)15-25-26(19)18-8-11-24-12-9-18/h4-5,8-9,11-13,15,20-21H,1-2,6-7,10,14H2,3H3/t20-,21-,22+/m1/s1.
What are the key properties of (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]?
(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] has a molecular weight of 375.47 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 11337835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).