3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

C35H37N3O — CID 15542917

IUPAC3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(-c2ccccc2)cc1)N1CC(CN2CCN(c3ccccc3)CC2)Cc2ccccc21
InChIInChI=1S/C35H37N3O/c39-35(20-17-28-15-18-31(19-16-28)30-9-3-1-4-10-30)38-27-29(25-32-11-7-8-14-34(32)38)26-36-21-23-37(24-22-36)33-12-5-2-6-13-33/h1-16,18-19,29H,17,20-27H2
InChIKeyGSMHXHFZMMDEGV-UHFFFAOYSA-N
MW515.70 g/mol
LogP6.31
Rot. Bonds7

About 3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one

3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 15542917) has the molecular formula C35H37N3O and a molecular weight of 515.70 g/mol. Its IUPAC name is 3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID15542917
Molecular FormulaC35H37N3O
Molecular Weight515.70 g/mol
Exact Mass515.29
IUPAC Name3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESO=C(CCc1ccc(-c2ccccc2)cc1)N1CC(CN2CCN(c3ccccc3)CC2)Cc2ccccc21
InChIInChI=1S/C35H37N3O/c39-35(20-17-28-15-18-31(19-16-28)30-9-3-1-4-10-30)38-27-29(25-32-11-7-8-14-34(32)38)26-36-21-23-37(24-22-36)33-12-5-2-6-13-33/h1-16,18-19,29H,17,20-27H2
InChIKeyGSMHXHFZMMDEGV-UHFFFAOYSA-N
XLogP6.31
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of 3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 15542917) is 3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is O=C(CCc1ccc(-c2ccccc2)cc1)N1CC(CN2CCN(c3ccccc3)CC2)Cc2ccccc21.
What is the InChIKey of 3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is GSMHXHFZMMDEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O/c39-35(20-17-28-15-18-31(19-16-28)30-9-3-1-4-10-30)38-27-29(25-32-11-7-8-14-34(32)38)26-36-21-23-37(24-22-36)33-12-5-2-6-13-33/h1-16,18-19,29H,17,20-27H2.
What are the key properties of 3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 515.70 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenylphenyl)-1-[3-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 15542917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).