3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C33H41N7O5 — CID 177362770

About 3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 177362770) has the molecular formula C33H41N7O5 and a molecular weight of 615.74 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177362770
• Molecular Formula: C33H41N7O5
• Molecular Weight: 615.74 g/mol
• Exact Mass: 615.32
• IUPAC Name: 3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: COc1ccc(CN2C(=O)CCN(c3ccc(N4CCC(CN5CCC(n6cc([N+](=O)[O-])cn6)CC5)CC4)cc3C)C2=O)cc1
• InChI: InChI=1S/C33H41N7O5/c1-24-19-28(5-8-31(24)37-18-13-32(41)38(33(37)42)22-25-3-6-30(45-2)7-4-25)36-16-9-26(10-17-36)21-35-14-11-27(12-15-35)39-23-29(20-34-39)40(43)44/h3-8,19-20,23,26-27H,9-18,21-22H2,1-2H3
• InChIKey: MLHYBNAUVVHLCZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 117.29 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.74
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 177362770) is 3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is COc1ccc(CN2C(=O)CCN(c3ccc(N4CCC(CN5CCC(n6cc([N+](=O)[O-])cn6)CC5)CC4)cc3C)C2=O)cc1.

What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is MLHYBNAUVVHLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N7O5/c1-24-19-28(5-8-31(24)37-18-13-32(41)38(33(37)42)22-25-3-6-30(45-2)7-4-25)36-16-9-26(10-17-36)21-35-14-11-27(12-15-35)39-23-29(20-34-39)40(43)44/h3-8,19-20,23,26-27H,9-18,21-22H2,1-2H3.

What are the key properties of 3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 615.74 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-methoxyphenyl)methyl]-1-[2-methyl-4-[4-[[4-(4-nitropyrazol-1-yl)piperidin-1-yl]methyl]piperidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177362770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).