7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

C29H31N3O2S — CID 53326689

IUPAC7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(S(C)=O)c(-c2ccccc2)nc2cc(CN(C)C)ccc12)c1ccccc1
InChIInChI=1S/C29H31N3O2S/c1-5-24(21-12-8-6-9-13-21)31-29(33)26-23-17-16-20(19-32(2)3)18-25(23)30-27(28(26)35(4)34)22-14-10-7-11-15-22/h6-18,24H,5,19H2,1-4H3,(H,31,33)/t24-,35?/m0/s1
InChIKeyLOKNKYMQCNMPOQ-FRIBFZOTSA-N
MW485.65 g/mol
LogP5.58
Rot. Bonds8

About 7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide

7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (PubChem CID 53326689) has the molecular formula C29H31N3O2S and a molecular weight of 485.65 g/mol. Its IUPAC name is 7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
PubChem CID53326689
Molecular FormulaC29H31N3O2S
Molecular Weight485.65 g/mol
Exact Mass485.21
IUPAC Name7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(S(C)=O)c(-c2ccccc2)nc2cc(CN(C)C)ccc12)c1ccccc1
InChIInChI=1S/C29H31N3O2S/c1-5-24(21-12-8-6-9-13-21)31-29(33)26-23-17-16-20(19-32(2)3)18-25(23)30-27(28(26)35(4)34)22-14-10-7-11-15-22/h6-18,24H,5,19H2,1-4H3,(H,31,33)/t24-,35?/m0/s1
InChIKeyLOKNKYMQCNMPOQ-FRIBFZOTSA-N
XLogP5.58
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.65
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The IUPAC name of 7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide (CID 53326689) is 7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide.
What is the SMILES notation for 7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The canonical SMILES for 7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is CC[C@H](NC(=O)c1c(S(C)=O)c(-c2ccccc2)nc2cc(CN(C)C)ccc12)c1ccccc1.
What is the InChIKey of 7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
The InChIKey is LOKNKYMQCNMPOQ-FRIBFZOTSA-N. The full InChI is InChI=1S/C29H31N3O2S/c1-5-24(21-12-8-6-9-13-21)31-29(33)26-23-17-16-20(19-32(2)3)18-25(23)30-27(28(26)35(4)34)22-14-10-7-11-15-22/h6-18,24H,5,19H2,1-4H3,(H,31,33)/t24-,35?/m0/s1.
What are the key properties of 7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide?
7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide has a molecular weight of 485.65 g/mol, XLogP of 5.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(dimethylamino)methyl]-3-methylsulfinyl-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide is sourced from PubChem (CID 53326689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).