3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione

C59H68F2N8O5 — CID 177356414

IUPAC3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione
SMILESCNc1ccn(-c2ccnc3c2C=C(CN2CC=C(c4c(F)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C(C)(C)C(=O)C(CC7CCC(=O)NC7=O)=C8)C[C@@H]6C)CC5)cc4F)CC2)C(C)C3)c(=O)c1
InChIInChI=1S/C59H68F2N8O5/c1-36-24-51-47(52(10-16-63-51)69-21-15-46(62-5)31-54(69)71)28-45(36)35-65-17-13-40(14-18-65)55-49(60)29-44(30-50(55)61)58(74)67-19-11-38(12-20-67)34-68-23-22-66(32-37(68)2)33-39-6-7-41-26-43(56(72)59(3,4)48(41)25-39)27-42-8-9-53(70)64-57(42)73/h6-7,10,13,15-16,21,25-26,28-31,36-38,42,62H,8-9,11-12,14,17-20,22-24,27,32-35H2,1-5H3,(H,64,70,73)/t36?,37-,42?/m0/s1
InChIKeyRDOFUZATFLRQIO-OCUTYBLKSA-N
MW1007.24 g/mol
LogP7.66
Rot. Bonds12

About 3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione

3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione (PubChem CID 177356414) has the molecular formula C59H68F2N8O5 and a molecular weight of 1007.24 g/mol. Its IUPAC name is 3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione
PubChem CID177356414
Molecular FormulaC59H68F2N8O5
Molecular Weight1007.24 g/mol
Exact Mass1006.53
IUPAC Name3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione
SMILESCNc1ccn(-c2ccnc3c2C=C(CN2CC=C(c4c(F)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C(C)(C)C(=O)C(CC7CCC(=O)NC7=O)=C8)C[C@@H]6C)CC5)cc4F)CC2)C(C)C3)c(=O)c1
InChIInChI=1S/C59H68F2N8O5/c1-36-24-51-47(52(10-16-63-51)69-21-15-46(62-5)31-54(69)71)28-45(36)35-65-17-13-40(14-18-65)55-49(60)29-44(30-50(55)61)58(74)67-19-11-38(12-20-67)34-68-23-22-66(32-37(68)2)33-39-6-7-41-26-43(56(72)59(3,4)48(41)25-39)27-42-8-9-53(70)64-57(42)73/h6-7,10,13,15-16,21,25-26,28-31,36-38,42,62H,8-9,11-12,14,17-20,22-24,27,32-35H2,1-5H3,(H,64,70,73)/t36?,37-,42?/m0/s1
InChIKeyRDOFUZATFLRQIO-OCUTYBLKSA-N
XLogP7.66
TPSA140.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.24
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]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-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione?
The IUPAC name of 3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione (CID 177356414) is 3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione?
The canonical SMILES for 3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione is CNc1ccn(-c2ccnc3c2C=C(CN2CC=C(c4c(F)cc(C(=O)N5CCC(CN6CCN(Cc7ccc8c(c7)C(C)(C)C(=O)C(CC7CCC(=O)NC7=O)=C8)C[C@@H]6C)CC5)cc4F)CC2)C(C)C3)c(=O)c1.
What is the InChIKey of 3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione?
The InChIKey is RDOFUZATFLRQIO-OCUTYBLKSA-N. The full InChI is InChI=1S/C59H68F2N8O5/c1-36-24-51-47(52(10-16-63-51)69-21-15-46(62-5)31-54(69)71)28-45(36)35-65-17-13-40(14-18-65)55-49(60)29-44(30-50(55)61)58(74)67-19-11-38(12-20-67)34-68-23-22-66(32-37(68)2)33-39-6-7-41-26-43(56(72)59(3,4)48(41)25-39)27-42-8-9-53(70)64-57(42)73/h6-7,10,13,15-16,21,25-26,28-31,36-38,42,62H,8-9,11-12,14,17-20,22-24,27,32-35H2,1-5H3,(H,64,70,73)/t36?,37-,42?/m0/s1.
What are the key properties of 3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione?
3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione has a molecular weight of 1007.24 g/mol, XLogP of 7.66, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[[(3S)-4-[[1-[3,5-difluoro-4-[1-[[7-methyl-4-[4-(methylamino)-2-oxo-1-pyridinyl]-7,8-dihydroquinolin-6-yl]methyl]-3,6-dihydro-2H-pyridin-4-yl]benzoyl]piperidin-4-yl]methyl]-3-methylpiperazin-1-yl]methyl]-4,4-dimethyl-3-oxonaphthalen-2-yl]methyl]piperidine-2,6-dione is sourced from PubChem (CID 177356414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).