methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]

C23H30N2O4 — CID 142958404

IUPACmethanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
SMILESCO.COCC1COC2(CCC3=Cc4c(cnn4-c4ccc(C)cc4)CC32C)O1
InChIInChI=1S/C22H26N2O3.CH4O/c1-15-4-6-18(7-5-15)24-20-10-17-8-9-22(26-14-19(27-22)13-25-3)21(17,2)11-16(20)12-23-24;1-2/h4-7,10,12,19H,8-9,11,13-14H2,1-3H3;2H,1H3
InChIKeyXCGYTKVOOJDJRP-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.29
Rot. Bonds3

About methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]

methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] (PubChem CID 142958404) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole].

Molecular Properties

Compound Namemethanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
PubChem CID142958404
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namemethanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
SMILESCO.COCC1COC2(CCC3=Cc4c(cnn4-c4ccc(C)cc4)CC32C)O1
InChIInChI=1S/C22H26N2O3.CH4O/c1-15-4-6-18(7-5-15)24-20-10-17-8-9-22(26-14-19(27-22)13-25-3)21(17,2)11-16(20)12-23-24;1-2/h4-7,10,12,19H,8-9,11,13-14H2,1-3H3;2H,1H3
InChIKeyXCGYTKVOOJDJRP-UHFFFAOYSA-N
XLogP3.29
TPSA65.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4'aS)-1'-(4-fluorophenyl)-4-(methoxymethyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
CID 142958485
4,4'a-dimethyl-1'-(4-methylphenyl)spiro[1,3-dioxane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole];ethane
CID 142958453
(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
(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
(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
4,5-bis(ethenyl)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 75019941
(4aS)-4a-methyl-1-(4-methylphenyl)-5-methylsulfanyl-5-propylsulfanyl-6,7-dihydro-4H-cyclopenta[f]indazole
CID 142958460
(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
(4'aS)-4-ethyl-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4R,4'aS)-1'-(4-fluorophenyl)-4,4'a-dimethylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(4'aS)-1'-(4-fluorophenyl)-4'a-methyl-4-propylspiro[1,3-dioxolane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole];(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 160723081
(4'aS)-1'-(4-fluorophenyl)-4'a-methylspiro[1,3-dioxane-2,5'-4,6,7,8-tetrahydrobenzo[f]indazole]
CID 58713755
[4a-methyl-1-(4-methylphenyl)-5-(3-oxopropyl)-4,6,7,8-tetrahydrobenzo[f]indazol-5-yl] acetate;ethane
CID 142937758
(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

Frequently Asked Questions

What is the IUPAC name of methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
The IUPAC name of methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] (CID 142958404) is methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole].
What is the SMILES notation for methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
The canonical SMILES for methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] is CO.COCC1COC2(CCC3=Cc4c(cnn4-c4ccc(C)cc4)CC32C)O1.
What is the InChIKey of methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
The InChIKey is XCGYTKVOOJDJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.CH4O/c1-15-4-6-18(7-5-15)24-20-10-17-8-9-22(26-14-19(27-22)13-25-3)21(17,2)11-16(20)12-23-24;1-2/h4-7,10,12,19H,8-9,11,13-14H2,1-3H3;2H,1H3.
What are the key properties of methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]?
methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] has a molecular weight of 398.50 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-(methoxymethyl)-4'a-methyl-1'-(4-methylphenyl)spiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole] is sourced from PubChem (CID 142958404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).