(4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C30H21Cl5N4O5 — CID 40738225

About (4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 40738225) has the molecular formula C30H21Cl5N4O5 and a molecular weight of 694.79 g/mol. Its IUPAC name is (4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 40738225
• Molecular Formula: C30H21Cl5N4O5
• Molecular Weight: 694.79 g/mol
• Exact Mass: 692.00
• IUPAC Name: (4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: COc1ccc([C@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CCC3)cc1COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
• InChI: InChI=1S/C30H21Cl5N4O5/c1-43-21-9-8-14(10-15(21)13-44-29-27(34)25(32)24(31)26(33)28(29)35)22-18(12-36)30(37)38(19-6-3-7-20(40)23(19)22)16-4-2-5-17(11-16)39(41)42/h2,4-5,8-11,22H,3,6-7,13,37H2,1H3/t22-/m0/s1
• InChIKey: XJGMHHMZXQZIHG-QFIPXVFZSA-N
• XLogP: 8.75
• TPSA: 131.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', '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 (4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 40738225) is (4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1ccc([C@H]2C(C#N)=C(N)N(c3cccc([N+](=O)[O-])c3)C3=C2C(=O)CCC3)cc1COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.

What is the InChIKey of (4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is XJGMHHMZXQZIHG-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H21Cl5N4O5/c1-43-21-9-8-14(10-15(21)13-44-29-27(34)25(32)24(31)26(33)28(29)35)22-18(12-36)30(37)38(19-6-3-7-20(40)23(19)22)16-4-2-5-17(11-16)39(41)42/h2,4-5,8-11,22H,3,6-7,13,37H2,1H3/t22-/m0/s1.

What are the key properties of (4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

(4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 694.79 g/mol, XLogP of 8.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-[4-methoxy-3-[(2,3,4,5,6-pentachlorophenoxy)methyl]phenyl]-1-(3-nitrophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 40738225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).