4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane

C37H58N6 — CID 157410734

IUPAC4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane
SMILESCC.CC.CC.CC.Cc1nc(N2CC3CN(C(C)(C)c4c(C)nn(-c5ccccc5)c4C)CC3C2)c2ccccc2n1
InChIInChI=1S/C29H34N6.4C2H6/c1-19-27(20(2)35(32-19)24-11-7-6-8-12-24)29(4,5)34-17-22-15-33(16-23(22)18-34)28-25-13-9-10-14-26(25)30-21(3)31-28;4*1-2/h6-14,22-23H,15-18H2,1-5H3;4*1-2H3
InChIKeyBOGJIYAJVAPDBN-UHFFFAOYSA-N
MW586.91 g/mol
LogP9.15
Rot. Bonds4

About 4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane

4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane (PubChem CID 157410734) has the molecular formula C37H58N6 and a molecular weight of 586.91 g/mol. Its IUPAC name is 4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane.

Molecular Properties

Compound Name4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane
PubChem CID157410734
Molecular FormulaC37H58N6
Molecular Weight586.91 g/mol
Exact Mass586.47
IUPAC Name4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane
SMILESCC.CC.CC.CC.Cc1nc(N2CC3CN(C(C)(C)c4c(C)nn(-c5ccccc5)c4C)CC3C2)c2ccccc2n1
InChIInChI=1S/C29H34N6.4C2H6/c1-19-27(20(2)35(32-19)24-11-7-6-8-12-24)29(4,5)34-17-22-15-33(16-23(22)18-34)28-25-13-9-10-14-26(25)30-21(3)31-28;4*1-2/h6-14,22-23H,15-18H2,1-5H3;4*1-2H3
InChIKeyBOGJIYAJVAPDBN-UHFFFAOYSA-N
XLogP9.15
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.91
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane with MolForge

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Related Compounds

4-[4-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]piperazin-1-yl]-2-methylquinazoline;ethane
CID 162230257
4-(3,3-dimethylazetidin-1-yl)-2-methylquinazoline
CID 178089563
4-(azepan-1-yl)-2-methylquinazoline chloride
CID 53351740
2-chloro-4-(3,4-dimethoxypyrrolidin-1-yl)quinazoline
CID 103536646
2-methyl-4-[4-[2-(1-phenyltriazol-4-yl)propan-2-yl]piperazin-1-yl]quinazoline
CID 160989115
[4-(3,4-dimethoxypyrrolidin-1-yl)quinazolin-2-yl]hydrazine
CID 103542119
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 88773612
(3R,4R)-3-(hydroxymethyl)-1-(2-methylquinazolin-4-yl)piperidin-4-ol
CID 134710020
(2S,6S)-2,6-dimethyl-4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)morpholine
CID 2380610
3,4-ditert-butyl-5-methyl-1-phenylpyrazole
CID 15349956
1-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-(naphthalen-1-ylmethyl)piperazine
CID 90507603
2-methyl-4-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)quinazoline
CID 134706927

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane?
The IUPAC name of 4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane (CID 157410734) is 4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane.
What is the SMILES notation for 4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane?
The canonical SMILES for 4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane is CC.CC.CC.CC.Cc1nc(N2CC3CN(C(C)(C)c4c(C)nn(-c5ccccc5)c4C)CC3C2)c2ccccc2n1.
What is the InChIKey of 4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane?
The InChIKey is BOGJIYAJVAPDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6.4C2H6/c1-19-27(20(2)35(32-19)24-11-7-6-8-12-24)29(4,5)34-17-22-15-33(16-23(22)18-34)28-25-13-9-10-14-26(25)30-21(3)31-28;4*1-2/h6-14,22-23H,15-18H2,1-5H3;4*1-2H3.
What are the key properties of 4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane?
4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane has a molecular weight of 586.91 g/mol, XLogP of 9.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)propan-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-methylquinazoline;ethane is sourced from PubChem (CID 157410734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).