3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide

C28H30N4O2 — CID 58187998

IUPAC3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N3C[C@H]4CNC[C@H]4C3)c2)cc1
InChIInChI=1S/C28H30N4O2/c1-18-3-7-21(8-4-18)22-9-23(27(33)31-13-20-6-5-19(2)30-12-20)11-24(10-22)28(34)32-16-25-14-29-15-26(25)17-32/h3-12,25-26,29H,13-17H2,1-2H3,(H,31,33)/t25-,26+
InChIKeyOWNODLWZQACXPV-WMPKNSHKSA-N
MW454.57 g/mol
LogP3.59
Rot. Bonds5

About 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide

3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide (PubChem CID 58187998) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide.

Molecular Properties

Compound Name3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
PubChem CID58187998
Molecular FormulaC28H30N4O2
Molecular Weight454.57 g/mol
Exact Mass454.24
IUPAC Name3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
SMILESCc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N3C[C@H]4CNC[C@H]4C3)c2)cc1
InChIInChI=1S/C28H30N4O2/c1-18-3-7-21(8-4-18)22-9-23(27(33)31-13-20-6-5-19(2)30-12-20)11-24(10-22)28(34)32-16-25-14-29-15-26(25)17-32/h3-12,25-26,29H,13-17H2,1-2H3,(H,31,33)/t25-,26+
InChIKeyOWNODLWZQACXPV-WMPKNSHKSA-N
XLogP3.59
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide with MolForge

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Launch Full Analysis

Related Compounds

3-(3-hydroxypyrrolidine-1-carbonyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 67053761
N-[(1-hydroxy-6-methylpyridin-1-ium-3-yl)methyl]-3-(4-methylphenyl)-5-(pyrrolidine-1-carbonyl)benzamide;3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(pyrrolidine-1-carbonyl)benzamide
CID 162182246
3-N,3-N-dimethyl-5-(4-methylphenyl)-1-N-[(6-methyl-3-pyridinyl)methyl]benzene-1,3-dicarboxamide
CID 58188040
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 45137948
3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-(2-oxopyrrolidin-1-yl)benzamide
CID 45137636
3-(4-ethylphenyl)-5-[4-(hydroxymethyl)phenyl]-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143959958
3-(1-hydroxy-2-pyrrolidin-1-ylethyl)-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 58188361
3-(4-hydroxyoxolan-3-yl)oxy-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 143859768
3-(5-methyl-2-pyridinyl)-N-[(6-methyl-3-pyridinyl)methyl]-5-pyridin-4-ylbenzamide
CID 45136907
methyl-methylidene-[3-[3-(4-methylphenyl)-5-[(6-methyl-3-pyridinyl)methylcarbamoyl]phenyl]phenyl]azanium
CID 91550432
N-[(2-methylpyrimidin-5-yl)methyl]-3-(pyrrolidine-1-carbonyl)-5-[4-(trifluoromethyl)phenyl]benzamide
CID 58188235
3-(2-cyano-4-methylphenyl)-5-(4-hydroxypyrrolidin-3-yl)oxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide;ethane
CID 143859792

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The IUPAC name of 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide (CID 58187998) is 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide.
What is the SMILES notation for 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The canonical SMILES for 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide is Cc1ccc(-c2cc(C(=O)NCc3ccc(C)nc3)cc(C(=O)N3C[C@H]4CNC[C@H]4C3)c2)cc1.
What is the InChIKey of 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
The InChIKey is OWNODLWZQACXPV-WMPKNSHKSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-18-3-7-21(8-4-18)22-9-23(27(33)31-13-20-6-5-19(2)30-12-20)11-24(10-22)28(34)32-16-25-14-29-15-26(25)17-32/h3-12,25-26,29H,13-17H2,1-2H3,(H,31,33)/t25-,26+.
What are the key properties of 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide?
3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide has a molecular weight of 454.57 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-5-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]benzamide is sourced from PubChem (CID 58187998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).