4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

C31H36FN5O2 — CID 177353106

IUPAC4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESCNc1ccn(-c2ccnc3c2C=C(CN2CCC(c4ccc(C(=O)N(C)C)cc4)[C@@H](F)C2)[C@@H](C)C3)c(=O)c1
InChIInChI=1S/C31H36FN5O2/c1-20-15-28-26(29(9-12-34-28)37-14-10-24(33-2)17-30(37)38)16-23(20)18-36-13-11-25(27(32)19-36)21-5-7-22(8-6-21)31(39)35(3)4/h5-10,12,14,16-17,20,25,27,33H,11,13,15,18-19H2,1-4H3/t20-,25?,27-/m0/s1
InChIKeyKTNAOXOAOKLRSG-LYKJRGSLSA-N
MW529.66 g/mol
LogP4.38
Rot. Bonds6

About 4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide

4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (PubChem CID 177353106) has the molecular formula C31H36FN5O2 and a molecular weight of 529.66 g/mol. Its IUPAC name is 4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
PubChem CID177353106
Molecular FormulaC31H36FN5O2
Molecular Weight529.66 g/mol
Exact Mass529.29
IUPAC Name4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide
SMILESCNc1ccn(-c2ccnc3c2C=C(CN2CCC(c4ccc(C(=O)N(C)C)cc4)[C@@H](F)C2)[C@@H](C)C3)c(=O)c1
InChIInChI=1S/C31H36FN5O2/c1-20-15-28-26(29(9-12-34-28)37-14-10-24(33-2)17-30(37)38)16-23(20)18-36-13-11-25(27(32)19-36)21-5-7-22(8-6-21)31(39)35(3)4/h5-10,12,14,16-17,20,25,27,33H,11,13,15,18-19H2,1-4H3/t20-,25?,27-/m0/s1
InChIKeyKTNAOXOAOKLRSG-LYKJRGSLSA-N
XLogP4.38
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide (CID 177353106) is 4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is CNc1ccn(-c2ccnc3c2C=C(CN2CCC(c4ccc(C(=O)N(C)C)cc4)[C@@H](F)C2)[C@@H](C)C3)c(=O)c1.
What is the InChIKey of 4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
The InChIKey is KTNAOXOAOKLRSG-LYKJRGSLSA-N. The full InChI is InChI=1S/C31H36FN5O2/c1-20-15-28-26(29(9-12-34-28)37-14-10-24(33-2)17-30(37)38)16-23(20)18-36-13-11-25(27(32)19-36)21-5-7-22(8-6-21)31(39)35(3)4/h5-10,12,14,16-17,20,25,27,33H,11,13,15,18-19H2,1-4H3/t20-,25?,27-/m0/s1.
What are the key properties of 4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide?
4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide has a molecular weight of 529.66 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-3-fluoro-1-[[(7S)-7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 177353106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).