1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile

C47H59N9O2 — CID 158035311

IUPAC1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
SMILESC#Cc1ccc([C@@H]2C[C@@H](C)CN(C(=O)CN3CCN(C)CC3)C2)c2cccnc12.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CN2CCN(C)CC2)C1
InChIInChI=1S/C24H30N4O.C23H29N5O/c1-4-19-7-8-21(22-6-5-9-25-24(19)22)20-14-18(2)15-28(16-20)23(29)17-27-12-10-26(3)11-13-27;1-17-12-19(20-6-5-18(13-24)23-21(20)4-3-7-25-23)15-28(14-17)22(29)16-27-10-8-26(2)9-11-27/h1,5-9,18,20H,10-17H2,2-3H3;3-7,17,19H,8-12,14-16H2,1-2H3/t18-,20-;17-,19+/m11/s1
InChIKeyFHRFRXRNKPARJA-AOTPQJGGSA-N
MW782.05 g/mol
LogP4.72
Rot. Bonds6

About 1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile

1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile (PubChem CID 158035311) has the molecular formula C47H59N9O2 and a molecular weight of 782.05 g/mol. Its IUPAC name is 1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
PubChem CID158035311
Molecular FormulaC47H59N9O2
Molecular Weight782.05 g/mol
Exact Mass781.48
IUPAC Name1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile
SMILESC#Cc1ccc([C@@H]2C[C@@H](C)CN(C(=O)CN3CCN(C)CC3)C2)c2cccnc12.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CN2CCN(C)CC2)C1
InChIInChI=1S/C24H30N4O.C23H29N5O/c1-4-19-7-8-21(22-6-5-9-25-24(19)22)20-14-18(2)15-28(16-20)23(29)17-27-12-10-26(3)11-13-27;1-17-12-19(20-6-5-18(13-24)23-21(20)4-3-7-25-23)15-28(14-17)22(29)16-27-10-8-26(2)9-11-27/h1,5-9,18,20H,10-17H2,2-3H3;3-7,17,19H,8-12,14-16H2,1-2H3/t18-,20-;17-,19+/m11/s1
InChIKeyFHRFRXRNKPARJA-AOTPQJGGSA-N
XLogP4.72
TPSA103.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500782.05
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The IUPAC name of 1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile (CID 158035311) is 1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The canonical SMILES for 1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile is C#Cc1ccc([C@@H]2C[C@@H](C)CN(C(=O)CN3CCN(C)CC3)C2)c2cccnc12.C[C@@H]1C[C@H](c2ccc(C#N)c3ncccc23)CN(C(=O)CN2CCN(C)CC2)C1.
What is the InChIKey of 1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
The InChIKey is FHRFRXRNKPARJA-AOTPQJGGSA-N. The full InChI is InChI=1S/C24H30N4O.C23H29N5O/c1-4-19-7-8-21(22-6-5-9-25-24(19)22)20-14-18(2)15-28(16-20)23(29)17-27-12-10-26(3)11-13-27;1-17-12-19(20-6-5-18(13-24)23-21(20)4-3-7-25-23)15-28(14-17)22(29)16-27-10-8-26(2)9-11-27/h1,5-9,18,20H,10-17H2,2-3H3;3-7,17,19H,8-12,14-16H2,1-2H3/t18-,20-;17-,19+/m11/s1.
What are the key properties of 1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile?
1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile has a molecular weight of 782.05 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,5R)-3-(8-ethynylquinolin-5-yl)-5-methylpiperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone;5-[(3R,5R)-5-methyl-1-[2-(4-methylpiperazin-1-yl)acetyl]piperidin-3-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 158035311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).