3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione

C54H71F2N9O4 — CID 166982471

IUPAC3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione
SMILES[H]/N=C(\C1=C(NC2CCN(CCCCN3CCC(CC(=C)c4ccccc4[C@H](CC(C)=O)C4CCC(=O)NC4=O)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C54H71F2N9O4/c1-35(42-11-5-6-12-43(42)46(29-36(2)66)44-13-14-51(68)60-54(44)69)28-38-15-23-62(24-16-38)20-7-8-21-63-25-17-41(18-26-63)59-49-19-27-64(37(3)67)34-48(49)53(57)65-22-9-10-39-30-45(40-32-58-61(4)33-40)47(52(55)56)31-50(39)65/h5-6,11-12,30-33,38,41,44,46,52,57,59H,1,7-10,13-29,34H2,2-4H3,(H,60,68,69)/b57-53+/t44?,46-/m0/s1
InChIKeySKHDNDQDIUCGOV-TTYGVWCGSA-N
MW948.22 g/mol
LogP8.03
Rot. Bonds17

About 3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione

3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione (PubChem CID 166982471) has the molecular formula C54H71F2N9O4 and a molecular weight of 948.22 g/mol. Its IUPAC name is 3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione
PubChem CID166982471
Molecular FormulaC54H71F2N9O4
Molecular Weight948.22 g/mol
Exact Mass947.56
IUPAC Name3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione
SMILES[H]/N=C(\C1=C(NC2CCN(CCCCN3CCC(CC(=C)c4ccccc4[C@H](CC(C)=O)C4CCC(=O)NC4=O)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21
InChIInChI=1S/C54H71F2N9O4/c1-35(42-11-5-6-12-43(42)46(29-36(2)66)44-13-14-51(68)60-54(44)69)28-38-15-23-62(24-16-38)20-7-8-21-63-25-17-41(18-26-63)59-49-19-27-64(37(3)67)34-48(49)53(57)65-22-9-10-39-30-45(40-32-58-61(4)33-40)47(52(55)56)31-50(39)65/h5-6,11-12,30-33,38,41,44,46,52,57,59H,1,7-10,13-29,34H2,2-4H3,(H,60,68,69)/b57-53+/t44?,46-/m0/s1
InChIKeySKHDNDQDIUCGOV-TTYGVWCGSA-N
XLogP8.03
TPSA146.97 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500948.22
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione?
The IUPAC name of 3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione (CID 166982471) is 3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione?
The canonical SMILES for 3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione is [H]/N=C(\C1=C(NC2CCN(CCCCN3CCC(CC(=C)c4ccccc4[C@H](CC(C)=O)C4CCC(=O)NC4=O)CC3)CC2)CCN(C(C)=O)C1)N1CCCc2cc(-c3cnn(C)c3)c(C(F)F)cc21.
What is the InChIKey of 3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione?
The InChIKey is SKHDNDQDIUCGOV-TTYGVWCGSA-N. The full InChI is InChI=1S/C54H71F2N9O4/c1-35(42-11-5-6-12-43(42)46(29-36(2)66)44-13-14-51(68)60-54(44)69)28-38-15-23-62(24-16-38)20-7-8-21-63-25-17-41(18-26-63)59-49-19-27-64(37(3)67)34-48(49)53(57)65-22-9-10-39-30-45(40-32-58-61(4)33-40)47(52(55)56)31-50(39)65/h5-6,11-12,30-33,38,41,44,46,52,57,59H,1,7-10,13-29,34H2,2-4H3,(H,60,68,69)/b57-53+/t44?,46-/m0/s1.
What are the key properties of 3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione?
3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione has a molecular weight of 948.22 g/mol, XLogP of 8.03, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[2-[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]prop-1-en-2-yl]phenyl]-3-oxobutyl]piperidine-2,6-dione is sourced from PubChem (CID 166982471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).