1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide

C25H31N3O3 — CID 99784805

IUPAC1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide
SMILESCOc1cccc2c1N(CC(=O)N1CCC(C(=O)Nc3ccccc3)CC1)CC[C@@H]2C
InChIInChI=1S/C25H31N3O3/c1-18-11-14-28(24-21(18)9-6-10-22(24)31-2)17-23(29)27-15-12-19(13-16-27)25(30)26-20-7-4-3-5-8-20/h3-10,18-19H,11-17H2,1-2H3,(H,26,30)/t18-/m0/s1
InChIKeyIACNOBFCFAUPJE-SFHVURJKSA-N
MW421.54 g/mol
LogP3.89
Rot. Bonds5

About 1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide

1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 99784805) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide
PubChem CID99784805
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide
SMILESCOc1cccc2c1N(CC(=O)N1CCC(C(=O)Nc3ccccc3)CC1)CC[C@@H]2C
InChIInChI=1S/C25H31N3O3/c1-18-11-14-28(24-21(18)9-6-10-22(24)31-2)17-23(29)27-15-12-19(13-16-27)25(30)26-20-7-4-3-5-8-20/h3-10,18-19H,11-17H2,1-2H3,(H,26,30)/t18-/m0/s1
InChIKeyIACNOBFCFAUPJE-SFHVURJKSA-N
XLogP3.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide (CID 99784805) is 1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide is COc1cccc2c1N(CC(=O)N1CCC(C(=O)Nc3ccccc3)CC1)CC[C@@H]2C.
What is the InChIKey of 1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is IACNOBFCFAUPJE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-18-11-14-28(24-21(18)9-6-10-22(24)31-2)17-23(29)27-15-12-19(13-16-27)25(30)26-20-7-4-3-5-8-20/h3-10,18-19H,11-17H2,1-2H3,(H,26,30)/t18-/m0/s1.
What are the key properties of 1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide?
1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4S)-8-methoxy-4-methyl-3,4-dihydro-2H-quinolin-1-yl]acetyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 99784805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).