3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C49H63F2N11O4 — CID 166982749

IUPAC3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILES[H]/N=C(\C1=C(NC2CCN(CCCCN3CCC(Cn4c(=O)n(C5CCC(=O)NC5=O)c5ccccc54)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C49H63F2N11O4/c1-32(63)59-25-17-40(39(31-59)47(52)60-20-7-8-34-26-37(35-28-53-56(2)30-35)38(46(50)51)27-44(34)60)54-36-15-23-58(24-16-36)19-6-5-18-57-21-13-33(14-22-57)29-61-41-9-3-4-10-42(41)62(49(61)66)43-11-12-45(64)55-48(43)65/h3-4,9-10,26-28,30,33,36,43,46,52,54H,5-8,11-25,29,31H2,1-2H3,(H,55,64,65)/b52-47+
InChIKeyDUIKHQOVXBGDOE-BDTUKWSKSA-N
MW908.11 g/mol
LogP5.60
Rot. Bonds13

About 3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 166982749) has the molecular formula C49H63F2N11O4 and a molecular weight of 908.11 g/mol. Its IUPAC name is 3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID166982749
Molecular FormulaC49H63F2N11O4
Molecular Weight908.11 g/mol
Exact Mass907.50
IUPAC Name3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILES[H]/N=C(\C1=C(NC2CCN(CCCCN3CCC(Cn4c(=O)n(C5CCC(=O)NC5=O)c5ccccc54)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C49H63F2N11O4/c1-32(63)59-25-17-40(39(31-59)47(52)60-20-7-8-34-26-37(35-28-53-56(2)30-35)38(46(50)51)27-44(34)60)54-36-15-23-58(24-16-36)19-6-5-18-57-21-13-33(14-22-57)29-61-41-9-3-4-10-42(41)62(49(61)66)43-11-12-45(64)55-48(43)65/h3-4,9-10,26-28,30,33,36,43,46,52,54H,5-8,11-25,29,31H2,1-2H3,(H,55,64,65)/b52-47+
InChIKeyDUIKHQOVXBGDOE-BDTUKWSKSA-N
XLogP5.60
TPSA156.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500908.11
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 166982749) is 3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is [H]/N=C(\C1=C(NC2CCN(CCCCN3CCC(Cn4c(=O)n(C5CCC(=O)NC5=O)c5ccccc54)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is DUIKHQOVXBGDOE-BDTUKWSKSA-N. The full InChI is InChI=1S/C49H63F2N11O4/c1-32(63)59-25-17-40(39(31-59)47(52)60-20-7-8-34-26-37(35-28-53-56(2)30-35)38(46(50)51)27-44(34)60)54-36-15-23-58(24-16-36)19-6-5-18-57-21-13-33(14-22-57)29-61-41-9-3-4-10-42(41)62(49(61)66)43-11-12-45(64)55-48(43)65/h3-4,9-10,26-28,30,33,36,43,46,52,54H,5-8,11-25,29,31H2,1-2H3,(H,55,64,65)/b52-47+.
What are the key properties of 3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 908.11 g/mol, XLogP of 5.60, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-[4-[4-[[1-acetyl-5-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboximidoyl]-3,6-dihydro-2H-pyridin-4-yl]amino]piperidin-1-yl]butyl]piperidin-4-yl]methyl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166982749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).