2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide

C46H64F2N12O5 — CID 154690626

IUPAC2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide
SMILESCC(=O)N1CCC(NC2CCN(C(=O)CCCCCCNc3cccc(N)c3C(=O)N(N)C3CCC(=O)NC3=O)CC2)C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
InChIInChI=1S/C46H64F2N12O5/c1-28(61)58-22-17-36(34(27-58)44(50)59-19-8-9-29-23-32(30-25-53-56(2)26-30)33(43(47)48)24-39(29)59)54-31-15-20-57(21-16-31)41(63)12-5-3-4-6-18-52-37-11-7-10-35(49)42(37)46(65)60(51)38-13-14-40(62)55-45(38)64/h7,10-11,23-26,31,34,36,38,43-44,52,54H,3-6,8-9,12-22,27,49-51H2,1-2H3,(H,55,62,64)
InChIKeyIMQUJBDPXQBQAW-UHFFFAOYSA-N
MW903.09 g/mol
LogP3.65
Rot. Bonds16

About 2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide

2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide (PubChem CID 154690626) has the molecular formula C46H64F2N12O5 and a molecular weight of 903.09 g/mol. Its IUPAC name is 2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide.

Molecular Properties

Compound Name2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide
PubChem CID154690626
Molecular FormulaC46H64F2N12O5
Molecular Weight903.09 g/mol
Exact Mass902.51
IUPAC Name2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide
SMILESCC(=O)N1CCC(NC2CCN(C(=O)CCCCCCNc3cccc(N)c3C(=O)N(N)C3CCC(=O)NC3=O)CC2)C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1
InChIInChI=1S/C46H64F2N12O5/c1-28(61)58-22-17-36(34(27-58)44(50)59-19-8-9-29-23-32(30-25-53-56(2)26-30)33(43(47)48)24-39(29)59)54-31-15-20-57(21-16-31)41(63)12-5-3-4-6-18-52-37-11-7-10-35(49)42(37)46(65)60(51)38-13-14-40(62)55-45(38)64/h7,10-11,23-26,31,34,36,38,43-44,52,54H,3-6,8-9,12-22,27,49-51H2,1-2H3,(H,55,62,64)
InChIKeyIMQUJBDPXQBQAW-UHFFFAOYSA-N
XLogP3.65
TPSA230.28 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.09
LogP ≤ 53.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide?
The IUPAC name of 2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide (CID 154690626) is 2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide.
What is the SMILES notation for 2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide?
The canonical SMILES for 2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide is CC(=O)N1CCC(NC2CCN(C(=O)CCCCCCNc3cccc(N)c3C(=O)N(N)C3CCC(=O)NC3=O)CC2)C(C(N)N2CCCc3cc(-c4cnn(C)c4)c(C(F)F)cc32)C1.
What is the InChIKey of 2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide?
The InChIKey is IMQUJBDPXQBQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64F2N12O5/c1-28(61)58-22-17-36(34(27-58)44(50)59-19-8-9-29-23-32(30-25-53-56(2)26-30)33(43(47)48)24-39(29)59)54-31-15-20-57(21-16-31)41(63)12-5-3-4-6-18-52-37-11-7-10-35(49)42(37)46(65)60(51)38-13-14-40(62)55-45(38)64/h7,10-11,23-26,31,34,36,38,43-44,52,54H,3-6,8-9,12-22,27,49-51H2,1-2H3,(H,55,62,64).
What are the key properties of 2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide?
2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide has a molecular weight of 903.09 g/mol, XLogP of 3.65, 16 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[4-[[1-acetyl-3-[amino-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidin-4-yl]amino]piperidin-1-yl]-7-oxoheptyl]amino]-6-amino-N-(2,6-dioxopiperidin-3-yl)benzohydrazide is sourced from PubChem (CID 154690626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).