2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane

C20H30N4O2 — CID 145138913

IUPAC2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane
SMILESC.Cc1nc2c(n1-c1cnn(C)c1)CCC1CC3(CCC21C)OCCO3
InChIInChI=1S/C19H26N4O2.CH4/c1-13-21-17-16(23(13)15-11-20-22(3)12-15)5-4-14-10-19(24-8-9-25-19)7-6-18(14,17)2;/h11-12,14H,4-10H2,1-3H3;1H4
InChIKeyCTSFPPHMASFGHQ-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.30
Rot. Bonds1

About 2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane

2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane (PubChem CID 145138913) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane.

Molecular Properties

Compound Name2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane
PubChem CID145138913
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane
SMILESC.Cc1nc2c(n1-c1cnn(C)c1)CCC1CC3(CCC21C)OCCO3
InChIInChI=1S/C19H26N4O2.CH4/c1-13-21-17-16(23(13)15-11-20-22(3)12-15)5-4-14-10-19(24-8-9-25-19)7-6-18(14,17)2;/h11-12,14H,4-10H2,1-3H3;1H4
InChIKeyCTSFPPHMASFGHQ-UHFFFAOYSA-N
XLogP3.30
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane?
The IUPAC name of 2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane (CID 145138913) is 2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane.
What is the SMILES notation for 2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane?
The canonical SMILES for 2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane is C.Cc1nc2c(n1-c1cnn(C)c1)CCC1CC3(CCC21C)OCCO3.
What is the InChIKey of 2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane?
The InChIKey is CTSFPPHMASFGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.CH4/c1-13-21-17-16(23(13)15-11-20-22(3)12-15)5-4-14-10-19(24-8-9-25-19)7-6-18(14,17)2;/h11-12,14H,4-10H2,1-3H3;1H4.
What are the key properties of 2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane?
2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane has a molecular weight of 358.49 g/mol, XLogP of 3.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane is sourced from PubChem (CID 145138913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).