3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide

C29H49N7O2 — CID 145111615

About 3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide

3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide (PubChem CID 145111615) has the molecular formula C29H49N7O2 and a molecular weight of 527.76 g/mol. Its IUPAC name is 3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide.

Molecular Properties

• Compound Name: 3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide
• PubChem CID: 145111615
• Molecular Formula: C29H49N7O2
• Molecular Weight: 527.76 g/mol
• Exact Mass: 527.39
• IUPAC Name: 3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide
• SMILES: C1CCCCC1.C=CC(N)=O.CC.CN(C)CC(NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1
• InChI: InChI=1S/C18H26N6O.C6H12.C3H5NO.C2H6/c1-18(2)15-13(16(19)22-21-15)10-24(18)17(25)20-14(11-23(3)4)12-8-6-5-7-9-12;1-2-4-6-5-3-1;1-2-3(4)5;1-2/h5-9,14H,10-11H2,1-4H3,(H,20,25)(H3,19,21,22);1-6H2;2H,1H2,(H2,4,5);1-2H3
• InChIKey: OCLNMWCUERSQJW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 133.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.76
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide?

The IUPAC name of 3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide (CID 145111615) is 3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide.

What is the SMILES notation for 3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide?

The canonical SMILES for 3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide is C1CCCCC1.C=CC(N)=O.CC.CN(C)CC(NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1.

What is the InChIKey of 3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide?

The InChIKey is OCLNMWCUERSQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O.C6H12.C3H5NO.C2H6/c1-18(2)15-13(16(19)22-21-15)10-24(18)17(25)20-14(11-23(3)4)12-8-6-5-7-9-12;1-2-4-6-5-3-1;1-2-3(4)5;1-2/h5-9,14H,10-11H2,1-4H3,(H,20,25)(H3,19,21,22);1-6H2;2H,1H2,(H2,4,5);1-2H3.

What are the key properties of 3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide?

3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide has a molecular weight of 527.76 g/mol, XLogP of 5.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide;cyclohexane;ethane;prop-2-enamide is sourced from PubChem (CID 145111615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).