2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine

C53H68N10 — CID 69200473

IUPAC2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine
SMILESCC(c1ccccc1)N1CCCC(CN2CCN(c3ccc4cccnc4n3)CC2)C1.Cc1nc2ccccc2nc1N1CCN(CC2CCCN(C(C)c3ccccc3)C2)CC1
InChIInChI=1S/C27H35N5.C26H33N5/c1-21-27(29-26-13-7-6-12-25(26)28-21)31-17-15-30(16-18-31)19-23-9-8-14-32(20-23)22(2)24-10-4-3-5-11-24;1-21(23-8-3-2-4-9-23)31-14-6-7-22(20-31)19-29-15-17-30(18-16-29)25-12-11-24-10-5-13-27-26(24)28-25/h3-7,10-13,22-23H,8-9,14-20H2,1-2H3;2-5,8-13,21-22H,6-7,14-20H2,1H3
InChIKeyKPHXLUNGJJLJIY-UHFFFAOYSA-N
MW845.20 g/mol
LogP8.76
Rot. Bonds10

About 2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine

2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine (PubChem CID 69200473) has the molecular formula C53H68N10 and a molecular weight of 845.20 g/mol. Its IUPAC name is 2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine.

Molecular Properties

Compound Name2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine
PubChem CID69200473
Molecular FormulaC53H68N10
Molecular Weight845.20 g/mol
Exact Mass844.56
IUPAC Name2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine
SMILESCC(c1ccccc1)N1CCCC(CN2CCN(c3ccc4cccnc4n3)CC2)C1.Cc1nc2ccccc2nc1N1CCN(CC2CCCN(C(C)c3ccccc3)C2)CC1
InChIInChI=1S/C27H35N5.C26H33N5/c1-21-27(29-26-13-7-6-12-25(26)28-21)31-17-15-30(16-18-31)19-23-9-8-14-32(20-23)22(2)24-10-4-3-5-11-24;1-21(23-8-3-2-4-9-23)31-14-6-7-22(20-31)19-29-15-17-30(18-16-29)25-12-11-24-10-5-13-27-26(24)28-25/h3-7,10-13,22-23H,8-9,14-20H2,1-2H3;2-5,8-13,21-22H,6-7,14-20H2,1H3
InChIKeyKPHXLUNGJJLJIY-UHFFFAOYSA-N
XLogP8.76
TPSA71.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.20
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine?
The IUPAC name of 2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine (CID 69200473) is 2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine.
What is the SMILES notation for 2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine?
The canonical SMILES for 2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine is CC(c1ccccc1)N1CCCC(CN2CCN(c3ccc4cccnc4n3)CC2)C1.Cc1nc2ccccc2nc1N1CCN(CC2CCCN(C(C)c3ccccc3)C2)CC1.
What is the InChIKey of 2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine?
The InChIKey is KPHXLUNGJJLJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5.C26H33N5/c1-21-27(29-26-13-7-6-12-25(26)28-21)31-17-15-30(16-18-31)19-23-9-8-14-32(20-23)22(2)24-10-4-3-5-11-24;1-21(23-8-3-2-4-9-23)31-14-6-7-22(20-31)19-29-15-17-30(18-16-29)25-12-11-24-10-5-13-27-26(24)28-25/h3-7,10-13,22-23H,8-9,14-20H2,1-2H3;2-5,8-13,21-22H,6-7,14-20H2,1H3.
What are the key properties of 2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine?
2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine has a molecular weight of 845.20 g/mol, XLogP of 8.76, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]quinoxaline;2-[4-[[1-(1-phenylethyl)piperidin-3-yl]methyl]piperazin-1-yl]-1,8-naphthyridine is sourced from PubChem (CID 69200473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).