4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide

C30H39N7O2 — CID 58770830

About 4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide

4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide (PubChem CID 58770830) has the molecular formula C30H39N7O2 and a molecular weight of 529.69 g/mol. Its IUPAC name is 4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
• PubChem CID: 58770830
• Molecular Formula: C30H39N7O2
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.32
• IUPAC Name: 4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide
• SMILES: CN(C)[C@@H]1CCN(c2ccc3c(C4CCN(C(=O)Nc5ccc(N6CCOCC6)cc5)CC4)ncnc3c2)C1
• InChI: InChI=1S/C30H39N7O2/c1-34(2)26-11-14-37(20-26)25-7-8-27-28(19-25)31-21-32-29(27)22-9-12-36(13-10-22)30(38)33-23-3-5-24(6-4-23)35-15-17-39-18-16-35/h3-8,19,21-22,26H,9-18,20H2,1-2H3,(H,33,38)/t26-/m1/s1
• InChIKey: STVNPMASXFEGFI-AREMUKBSSA-N
• XLogP: 4.02
• TPSA: 77.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide?

The IUPAC name of 4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide (CID 58770830) is 4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide.

What is the SMILES notation for 4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide?

The canonical SMILES for 4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide is CN(C)[C@@H]1CCN(c2ccc3c(C4CCN(C(=O)Nc5ccc(N6CCOCC6)cc5)CC4)ncnc3c2)C1.

What is the InChIKey of 4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide?

The InChIKey is STVNPMASXFEGFI-AREMUKBSSA-N. The full InChI is InChI=1S/C30H39N7O2/c1-34(2)26-11-14-37(20-26)25-7-8-27-28(19-25)31-21-32-29(27)22-9-12-36(13-10-22)30(38)33-23-3-5-24(6-4-23)35-15-17-39-18-16-35/h3-8,19,21-22,26H,9-18,20H2,1-2H3,(H,33,38)/t26-/m1/s1.

What are the key properties of 4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide?

4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide has a molecular weight of 529.69 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]quinazolin-4-yl]-N-(4-morpholin-4-ylphenyl)piperidine-1-carboxamide is sourced from PubChem (CID 58770830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).