(4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H22ClN3O3 — CID 126151931

About (4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

(4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 126151931) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 126151931
• Molecular Formula: C21H22ClN3O3
• Molecular Weight: 399.88 g/mol
• Exact Mass: 399.13
• IUPAC Name: (4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: C=CCOc1c(Cl)cc([C@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc1OC
• InChI: InChI=1S/C21H22ClN3O3/c1-4-8-28-20-14(22)9-12(10-17(20)27-3)18-13(11-23)21(24)25(2)15-6-5-7-16(26)19(15)18/h4,9-10,18H,1,5-8,24H2,2-3H3/t18-/m0/s1
• InChIKey: QMRFBWGIGFAQIR-SFHVURJKSA-N
• XLogP: 3.64
• TPSA: 88.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.88
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 126151931) is (4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is C=CCOc1c(Cl)cc([C@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc1OC.

What is the InChIKey of (4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is QMRFBWGIGFAQIR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-4-8-28-20-14(22)9-12(10-17(20)27-3)18-13(11-23)21(24)25(2)15-6-5-7-16(26)19(15)18/h4,9-10,18H,1,5-8,24H2,2-3H3/t18-/m0/s1.

What are the key properties of (4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

(4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 399.88 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)-1-methyl-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 126151931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).