3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone

C32H37N3O2 — CID 11081556

About 3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone

3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone (PubChem CID 11081556) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is 3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone.

Molecular Properties

• Compound Name: 3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone
• PubChem CID: 11081556
• Molecular Formula: C32H37N3O2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.29
• IUPAC Name: 3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone
• SMILES: C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCCc4ccccc43)c2)C[C@H]1C
• InChI: InChI=1S/C32H37N3O2/c1-4-17-33-21-24(3)35(22-23(33)2)31(27-12-8-15-29(36)20-27)26-11-7-13-28(19-26)32(37)34-18-9-14-25-10-5-6-16-30(25)34/h4-8,10-13,15-16,19-20,23-24,31,36H,1,9,14,17-18,21-22H2,2-3H3/t23-,24+,31-/m1/s1
• InChIKey: UEFMACCUGPTCBK-ULPIOCOXSA-N
• XLogP: 5.66
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone?

The IUPAC name of 3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone (CID 11081556) is 3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone.

What is the SMILES notation for 3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone?

The canonical SMILES for 3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone is C=CCN1C[C@H](C)N([C@@H](c2cccc(O)c2)c2cccc(C(=O)N3CCCc4ccccc43)c2)C[C@H]1C.

What is the InChIKey of 3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone?

The InChIKey is UEFMACCUGPTCBK-ULPIOCOXSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-4-17-33-21-24(3)35(22-23(33)2)31(27-12-8-15-29(36)20-27)26-11-7-13-28(19-26)32(37)34-18-9-14-25-10-5-6-16-30(25)34/h4-8,10-13,15-16,19-20,23-24,31,36H,1,9,14,17-18,21-22H2,2-3H3/t23-,24+,31-/m1/s1.

What are the key properties of 3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone?

3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone has a molecular weight of 495.67 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dihydro-2H-quinolin-1-yl-[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]phenyl]methanone is sourced from PubChem (CID 11081556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).