5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline

C30H40N4O — CID 10174078

IUPAC5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)N[C@@H](C)C5)c4)CC3)cccc2n1
InChIInChI=1S/C30H40N4O/c1-22-10-11-28-29(32-22)8-5-9-30(28)35-17-16-33-14-12-25(13-15-33)18-26-6-4-7-27(19-26)34-20-23(2)31-24(3)21-34/h4-11,19,23-25,31H,12-18,20-21H2,1-3H3/t23-,24+
InChIKeyNMPMXBWKUBBUAY-PSWAGMNNSA-N
MW472.68 g/mol
LogP5.06
Rot. Bonds7

About 5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline

5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline (PubChem CID 10174078) has the molecular formula C30H40N4O and a molecular weight of 472.68 g/mol. Its IUPAC name is 5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline.

Molecular Properties

Compound Name5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline
PubChem CID10174078
Molecular FormulaC30H40N4O
Molecular Weight472.68 g/mol
Exact Mass472.32
IUPAC Name5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline
SMILESCc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)N[C@@H](C)C5)c4)CC3)cccc2n1
InChIInChI=1S/C30H40N4O/c1-22-10-11-28-29(32-22)8-5-9-30(28)35-17-16-33-14-12-25(13-15-33)18-26-6-4-7-27(19-26)34-20-23(2)31-24(3)21-34/h4-11,19,23-25,31H,12-18,20-21H2,1-3H3/t23-,24+
InChIKeyNMPMXBWKUBBUAY-PSWAGMNNSA-N
XLogP5.06
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.68
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline?
The IUPAC name of 5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline (CID 10174078) is 5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline.
What is the SMILES notation for 5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline?
The canonical SMILES for 5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline is Cc1ccc2c(OCCN3CCC(Cc4cccc(N5C[C@@H](C)N[C@@H](C)C5)c4)CC3)cccc2n1.
What is the InChIKey of 5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline?
The InChIKey is NMPMXBWKUBBUAY-PSWAGMNNSA-N. The full InChI is InChI=1S/C30H40N4O/c1-22-10-11-28-29(32-22)8-5-9-30(28)35-17-16-33-14-12-25(13-15-33)18-26-6-4-7-27(19-26)34-20-23(2)31-24(3)21-34/h4-11,19,23-25,31H,12-18,20-21H2,1-3H3/t23-,24+.
What are the key properties of 5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline?
5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline has a molecular weight of 472.68 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]phenyl]methyl]piperidin-1-yl]ethoxy]-2-methylquinoline is sourced from PubChem (CID 10174078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).