N-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide

C25H34N6O2 — CID 138716591

IUPACN-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(N5CCCC5)cc4C)CC3C2)c1
InChIInChI=1S/C25H34N6O2/c1-18-10-23(29-8-4-5-9-29)7-6-20(18)12-28-13-21-15-30(16-22(21)14-28)25(33)31-17-24(11-26-31)27(3)19(2)32/h6-7,10-11,17,21-22H,4-5,8-9,12-16H2,1-3H3
InChIKeySFLPCLYFDBITEQ-UHFFFAOYSA-N
MW450.59 g/mol
LogP2.81
Rot. Bonds4

About N-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide

N-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide (PubChem CID 138716591) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is N-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
PubChem CID138716591
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC NameN-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide
SMILESCC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(N5CCCC5)cc4C)CC3C2)c1
InChIInChI=1S/C25H34N6O2/c1-18-10-23(29-8-4-5-9-29)7-6-20(18)12-28-13-21-15-30(16-22(21)14-28)25(33)31-17-24(11-26-31)27(3)19(2)32/h6-7,10-11,17,21-22H,4-5,8-9,12-16H2,1-3H3
InChIKeySFLPCLYFDBITEQ-UHFFFAOYSA-N
XLogP2.81
TPSA64.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
The IUPAC name of N-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide (CID 138716591) is N-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide.
What is the SMILES notation for N-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
The canonical SMILES for N-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide is CC(=O)N(C)c1cnn(C(=O)N2CC3CN(Cc4ccc(N5CCCC5)cc4C)CC3C2)c1.
What is the InChIKey of N-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
The InChIKey is SFLPCLYFDBITEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-18-10-23(29-8-4-5-9-29)7-6-20(18)12-28-13-21-15-30(16-22(21)14-28)25(33)31-17-24(11-26-31)27(3)19(2)32/h6-7,10-11,17,21-22H,4-5,8-9,12-16H2,1-3H3.
What are the key properties of N-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide?
N-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide has a molecular weight of 450.59 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-[2-[(2-methyl-4-pyrrolidin-1-ylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 138716591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).