[2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium

C35H48N7O4+ — CID 143117205

About [2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium

[2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium (PubChem CID 143117205) has the molecular formula C35H48N7O4+ and a molecular weight of 630.81 g/mol. Its IUPAC name is [2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium.

Molecular Properties

• Compound Name: [2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium
• PubChem CID: 143117205
• Molecular Formula: C35H48N7O4+
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.38
• IUPAC Name: [2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium
• SMILES: Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc(C=[NH2+])c1N
• InChI: InChI=1S/C35H47N7O4/c1-24-19-25(20-27(22-36)32(24)37)21-31(33(43)40-15-9-28(10-16-40)39-13-5-2-6-14-39)46-35(45)41-17-11-29(12-18-41)42-23-26-7-3-4-8-30(26)38-34(42)44/h3-4,7-8,19-20,22,28-29,31,36H,2,5-6,9-18,21,23,37H2,1H3,(H,38,44)/p+1/t31-/m1/s1
• InChIKey: VTQADYMMUGXYGK-WJOKGBTCSA-O
• XLogP: 2.79
• TPSA: 137.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium?

The IUPAC name of [2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium (CID 143117205) is [2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium.

What is the SMILES notation for [2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium?

The canonical SMILES for [2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium is Cc1cc(C[C@@H](OC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc(C=[NH2+])c1N.

What is the InChIKey of [2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium?

The InChIKey is VTQADYMMUGXYGK-WJOKGBTCSA-O. The full InChI is InChI=1S/C35H47N7O4/c1-24-19-25(20-27(22-36)32(24)37)21-31(33(43)40-15-9-28(10-16-40)39-13-5-2-6-14-39)46-35(45)41-17-11-29(12-18-41)42-23-26-7-3-4-8-30(26)38-34(42)44/h3-4,7-8,19-20,22,28-29,31,36H,2,5-6,9-18,21,23,37H2,1H3,(H,38,44)/p+1/t31-/m1/s1.

What are the key properties of [2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium?

[2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium has a molecular weight of 630.81 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-methyl-5-[(2R)-3-oxo-2-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]oxy-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]phenyl]methylideneazanium is sourced from PubChem (CID 143117205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).