(4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide

C41H41N5O5S — CID 68802623

About (4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide

(4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide (PubChem CID 68802623) has the molecular formula C41H41N5O5S and a molecular weight of 715.88 g/mol. Its IUPAC name is (4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide
• PubChem CID: 68802623
• Molecular Formula: C41H41N5O5S
• Molecular Weight: 715.88 g/mol
• Exact Mass: 715.28
• IUPAC Name: (4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCCCc2ccccc2)c([N+](=O)[O-])c1)c1ccc2c(c1)CC[C@H]1CN(Cc3ccccc3-c3ccccc3)CCN21
• InChI: InChI=1S/C41H41N5O5S/c47-41(43-52(50,51)36-20-21-38(40(27-36)46(48)49)42-23-9-12-30-10-3-1-4-11-30)33-18-22-39-32(26-33)17-19-35-29-44(24-25-45(35)39)28-34-15-7-8-16-37(34)31-13-5-2-6-14-31/h1-8,10-11,13-16,18,20-22,26-27,35,42H,9,12,17,19,23-25,28-29H2,(H,43,47)/t35-/m0/s1
• InChIKey: APLNBDKSFJWSIQ-DHUJRADRSA-N
• XLogP: 7.06
• TPSA: 124.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.88
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

The IUPAC name of (4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide (CID 68802623) is (4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide.

What is the SMILES notation for (4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

The canonical SMILES for (4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide is O=C(NS(=O)(=O)c1ccc(NCCCc2ccccc2)c([N+](=O)[O-])c1)c1ccc2c(c1)CC[C@H]1CN(Cc3ccccc3-c3ccccc3)CCN21.

What is the InChIKey of (4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

The InChIKey is APLNBDKSFJWSIQ-DHUJRADRSA-N. The full InChI is InChI=1S/C41H41N5O5S/c47-41(43-52(50,51)36-20-21-38(40(27-36)46(48)49)42-23-9-12-30-10-3-1-4-11-30)33-18-22-39-32(26-33)17-19-35-29-44(24-25-45(35)39)28-34-15-7-8-16-37(34)31-13-5-2-6-14-31/h1-8,10-11,13-16,18,20-22,26-27,35,42H,9,12,17,19,23-25,28-29H2,(H,43,47)/t35-/m0/s1.

What are the key properties of (4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

(4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide has a molecular weight of 715.88 g/mol, XLogP of 7.06, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS)-N-[3-nitro-4-(3-phenylpropylamino)phenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide is sourced from PubChem (CID 68802623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).