(4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

About (4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile

(4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 126145332) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name	(4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID	126145332
Molecular Formula	C26H31N3O4
Molecular Weight	449.55 g/mol
Exact Mass	449.23
IUPAC Name	(4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILES	C#CCOc1ccc([C@H]2C(C#N)=C(N)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OCC
InChI	InChI=1S/C26H31N3O4/c1-6-11-33-21-9-8-17(13-22(21)32-7-2)23-18(16-27)25(28)29(10-12-31-5)19-14-26(3,4)15-20(30)24(19)23/h1,8-9,13,23H,7,10-12,14-15,28H2,2-5H3/t23-/m0/s1
InChIKey	LQZPHBHZGCTYGZ-QHCPKHFHSA-N
XLogP	3.48
TPSA	97.81 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 126145332) is (4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for (4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for (4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is C#CCOc1ccc([C@H]2C(C#N)=C(N)N(CCOC)C3=C2C(=O)CC(C)(C)C3)cc1OCC.

What is the InChIKey of (4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is LQZPHBHZGCTYGZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-6-11-33-21-9-8-17(13-22(21)32-7-2)23-18(16-27)25(28)29(10-12-31-5)19-14-26(3,4)15-20(30)24(19)23/h1,8-9,13,23H,7,10-12,14-15,28H2,2-5H3/t23-/m0/s1.

What are the key properties of (4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile?

(4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 449.55 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-(3-ethoxy-4-prop-2-ynoxyphenyl)-1-(2-methoxyethyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 126145332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).