N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide

C32H39N7O3 — CID 155590918

About N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide (PubChem CID 155590918) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide
• PubChem CID: 155590918
• Molecular Formula: C32H39N7O3
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.31
• IUPAC Name: N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide
• SMILES: C=CC(=O)Nc1ccc(C2(C(=O)Nc3nn(C)c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)CC2)cc1
• InChI: InChI=1S/C32H39N7O3/c1-7-26(40)33-23-15-13-22(14-16-23)32(17-18-32)29(41)35-28-24-19-39(31(2,3)27(24)38(6)36-28)30(42)34-25(20-37(4)5)21-11-9-8-10-12-21/h7-16,25H,1,17-20H2,2-6H3,(H,33,40)(H,34,42)(H,35,36,41)/t25-/m1/s1
• InChIKey: KDCGNLQQLBYNHC-RUZDIDTESA-N
• XLogP: 4.28
• TPSA: 111.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide?

The IUPAC name of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide (CID 155590918) is N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide?

The canonical SMILES for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide is C=CC(=O)Nc1ccc(C2(C(=O)Nc3nn(C)c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)CC2)cc1.

What is the InChIKey of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide?

The InChIKey is KDCGNLQQLBYNHC-RUZDIDTESA-N. The full InChI is InChI=1S/C32H39N7O3/c1-7-26(40)33-23-15-13-22(14-16-23)32(17-18-32)29(41)35-28-24-19-39(31(2,3)27(24)38(6)36-28)30(42)34-25(20-37(4)5)21-11-9-8-10-12-21/h7-16,25H,1,17-20H2,2-6H3,(H,33,40)(H,34,42)(H,35,36,41)/t25-/m1/s1.

What are the key properties of N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide?

N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide has a molecular weight of 569.71 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-(dimethylamino)-1-phenylethyl]-1,6,6-trimethyl-3-[[1-[4-(prop-2-enoylamino)phenyl]cyclopropanecarbonyl]amino]-4H-pyrrolo[3,4-d]pyrazole-5-carboxamide is sourced from PubChem (CID 155590918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).