2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide

C27H30N4O — CID 177269118

IUPAC2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide
SMILESCc1ccc(N2CC3CN(C)CC3C2)cc1C(=O)NC1(c2ccnc3ccccc23)CC1
InChIInChI=1S/C27H30N4O/c1-18-7-8-21(31-16-19-14-30(2)15-20(19)17-31)13-23(18)26(32)29-27(10-11-27)24-9-12-28-25-6-4-3-5-22(24)25/h3-9,12-13,19-20H,10-11,14-17H2,1-2H3,(H,29,32)
InChIKeyBUBSNGYLMZMVHM-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.96
Rot. Bonds4

About 2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide

2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide (PubChem CID 177269118) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide.

Molecular Properties

Compound Name2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide
PubChem CID177269118
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide
SMILESCc1ccc(N2CC3CN(C)CC3C2)cc1C(=O)NC1(c2ccnc3ccccc23)CC1
InChIInChI=1S/C27H30N4O/c1-18-7-8-21(31-16-19-14-30(2)15-20(19)17-31)13-23(18)26(32)29-27(10-11-27)24-9-12-28-25-6-4-3-5-22(24)25/h3-9,12-13,19-20H,10-11,14-17H2,1-2H3,(H,29,32)
InChIKeyBUBSNGYLMZMVHM-UHFFFAOYSA-N
XLogP3.96
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide?
The IUPAC name of 2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide (CID 177269118) is 2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide.
What is the SMILES notation for 2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide?
The canonical SMILES for 2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide is Cc1ccc(N2CC3CN(C)CC3C2)cc1C(=O)NC1(c2ccnc3ccccc23)CC1.
What is the InChIKey of 2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide?
The InChIKey is BUBSNGYLMZMVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-18-7-8-21(31-16-19-14-30(2)15-20(19)17-31)13-23(18)26(32)29-27(10-11-27)24-9-12-28-25-6-4-3-5-22(24)25/h3-9,12-13,19-20H,10-11,14-17H2,1-2H3,(H,29,32).
What are the key properties of 2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide?
2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide has a molecular weight of 426.56 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-N-(1-quinolin-4-ylcyclopropyl)benzamide is sourced from PubChem (CID 177269118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).