3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione

C55H63F3N9O5+ — CID 177356303

IUPAC3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione
SMILESCNc1ccn(-c2ccnc3c2C=C(CN2CCC(c4c(F)cc(C(=O)N5CCC(/C=[N+]6\CCN(Cc7ccc8c(c7)CCC(=O)N8C7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)C(C)C3)c(=O)c1F
InChIInChI=1S/C55H62F3N9O5/c1-33-24-45-41(47(10-16-60-45)66-21-15-44(59-3)52(58)55(66)72)26-40(33)32-62-17-13-37(14-18-62)51-42(56)27-39(28-43(51)57)54(71)64-19-11-35(12-20-64)31-65-23-22-63(29-34(65)2)30-36-4-6-46-38(25-36)5-9-50(69)67(46)48-7-8-49(68)61-53(48)70/h4,6,10,15-16,21,25-28,31,33-35,37,48H,5,7-9,11-14,17-20,22-24,29-30,32H2,1-3H3,(H-,59,61,68,70,72)/p+1/b65-31+/t33?,34-,48?/m0/s1
InChIKeyCVIRSHFCKVFHJO-ALNCZANTSA-O
MW987.16 g/mol
LogP6.07
Rot. Bonds10

About 3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione

3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione (PubChem CID 177356303) has the molecular formula C55H63F3N9O5+ and a molecular weight of 987.16 g/mol. Its IUPAC name is 3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione
PubChem CID177356303
Molecular FormulaC55H63F3N9O5+
Molecular Weight987.16 g/mol
Exact Mass986.49
IUPAC Name3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione
SMILESCNc1ccn(-c2ccnc3c2C=C(CN2CCC(c4c(F)cc(C(=O)N5CCC(/C=[N+]6\CCN(Cc7ccc8c(c7)CCC(=O)N8C7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)C(C)C3)c(=O)c1F
InChIInChI=1S/C55H62F3N9O5/c1-33-24-45-41(47(10-16-60-45)66-21-15-44(59-3)52(58)55(66)72)26-40(33)32-62-17-13-37(14-18-62)51-42(56)27-39(28-43(51)57)54(71)64-19-11-35(12-20-64)31-65-23-22-63(29-34(65)2)30-36-4-6-46-38(25-36)5-9-50(69)67(46)48-7-8-49(68)61-53(48)70/h4,6,10,15-16,21,25-28,31,33-35,37,48H,5,7-9,11-14,17-20,22-24,29-30,32H2,1-3H3,(H-,59,61,68,70,72)/p+1/b65-31+/t33?,34-,48?/m0/s1
InChIKeyCVIRSHFCKVFHJO-ALNCZANTSA-O
XLogP6.07
TPSA143.20 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500987.16
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione (CID 177356303) is 3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione is CNc1ccn(-c2ccnc3c2C=C(CN2CCC(c4c(F)cc(C(=O)N5CCC(/C=[N+]6\CCN(Cc7ccc8c(c7)CCC(=O)N8C7CCC(=O)NC7=O)C[C@@H]6C)CC5)cc4F)CC2)C(C)C3)c(=O)c1F.
What is the InChIKey of 3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione?
The InChIKey is CVIRSHFCKVFHJO-ALNCZANTSA-O. The full InChI is InChI=1S/C55H62F3N9O5/c1-33-24-45-41(47(10-16-60-45)66-21-15-44(59-3)52(58)55(66)72)26-40(33)32-62-17-13-37(14-18-62)51-42(56)27-39(28-43(51)57)54(71)64-19-11-35(12-20-64)31-65-23-22-63(29-34(65)2)30-36-4-6-46-38(25-36)5-9-50(69)67(46)48-7-8-49(68)61-53(48)70/h4,6,10,15-16,21,25-28,31,33-35,37,48H,5,7-9,11-14,17-20,22-24,29-30,32H2,1-3H3,(H-,59,61,68,70,72)/p+1/b65-31+/t33?,34-,48?/m0/s1.
What are the key properties of 3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione?
3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione has a molecular weight of 987.16 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[4-[3-fluoro-4-(methylamino)-2-oxo-1-pyridinyl]-7-methyl-7,8-dihydroquinolin-6-yl]methyl]piperidin-4-yl]benzoyl]piperidin-4-yl]methylidene]-3-methylpiperazin-4-ium-1-yl]methyl]-2-oxo-3,4-dihydroquinolin-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 177356303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).