7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one

C24H31N3O2 — CID 160723313

IUPAC7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one
SMILESCOc1cc2c(cc1C[C@@H]1CCCN(N)[C@@H]1c1ccccc1)N(C)C(=O)C(C)C2
InChIInChI=1S/C24H31N3O2/c1-16-12-19-15-22(29-3)20(14-21(19)26(2)24(16)28)13-18-10-7-11-27(25)23(18)17-8-5-4-6-9-17/h4-6,8-9,14-16,18,23H,7,10-13,25H2,1-3H3/t16?,18-,23+/m0/s1
InChIKeyRTJOAOVWWYCXOE-ZYTBWDKESA-N
MW393.53 g/mol
LogP3.72
Rot. Bonds4

About 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one

7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one (PubChem CID 160723313) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one.

Molecular Properties

Compound Name7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one
PubChem CID160723313
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one
SMILESCOc1cc2c(cc1C[C@@H]1CCCN(N)[C@@H]1c1ccccc1)N(C)C(=O)C(C)C2
InChIInChI=1S/C24H31N3O2/c1-16-12-19-15-22(29-3)20(14-21(19)26(2)24(16)28)13-18-10-7-11-27(25)23(18)17-8-5-4-6-9-17/h4-6,8-9,14-16,18,23H,7,10-13,25H2,1-3H3/t16?,18-,23+/m0/s1
InChIKeyRTJOAOVWWYCXOE-ZYTBWDKESA-N
XLogP3.72
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one?
The IUPAC name of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one (CID 160723313) is 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one.
What is the SMILES notation for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one?
The canonical SMILES for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one is COc1cc2c(cc1C[C@@H]1CCCN(N)[C@@H]1c1ccccc1)N(C)C(=O)C(C)C2.
What is the InChIKey of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one?
The InChIKey is RTJOAOVWWYCXOE-ZYTBWDKESA-N. The full InChI is InChI=1S/C24H31N3O2/c1-16-12-19-15-22(29-3)20(14-21(19)26(2)24(16)28)13-18-10-7-11-27(25)23(18)17-8-5-4-6-9-17/h4-6,8-9,14-16,18,23H,7,10-13,25H2,1-3H3/t16?,18-,23+/m0/s1.
What are the key properties of 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one?
7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one has a molecular weight of 393.53 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(2S,3S)-1-amino-2-phenylpiperidin-3-yl]methyl]-6-methoxy-1,3-dimethyl-3,4-dihydroquinolin-2-one is sourced from PubChem (CID 160723313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).