N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

C27H37N7O3 — CID 121443974

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 121443974) has the molecular formula C27H37N7O3 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 121443974
• Molecular Formula: C27H37N7O3
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.30
• IUPAC Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: C=CC(=O)N1CCC[C@@H](C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)C1
• InChI: InChI=1S/C27H37N7O3/c1-6-22(35)33-14-10-13-19(15-33)25(36)29-24-20-16-34(27(2,3)23(20)30-31-24)26(37)28-21(17-32(4)5)18-11-8-7-9-12-18/h6-9,11-12,19,21H,1,10,13-17H2,2-5H3,(H,28,37)(H2,29,30,31,36)/t19-,21-/m1/s1
• InChIKey: DZLVTBMVZISOAN-TZIWHRDSSA-N
• XLogP: 2.84
• TPSA: 113.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	3
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 N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide (CID 121443974) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is C=CC(=O)N1CCC[C@@H](C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)C1.

What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is DZLVTBMVZISOAN-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H37N7O3/c1-6-22(35)33-14-10-13-19(15-33)25(36)29-24-20-16-34(27(2,3)23(20)30-31-24)26(37)28-21(17-32(4)5)18-11-8-7-9-12-18/h6-9,11-12,19,21H,1,10,13-17H2,2-5H3,(H,28,37)(H2,29,30,31,36)/t19-,21-/m1/s1.

What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide?

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 507.64 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[(3R)-1-prop-2-enoylpiperidine-3-carbonyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 121443974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).