3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol

C33H47N5O — CID 155408351

IUPAC3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol
SMILESCCCC(c1cnc2cc(CN3CCC(c4cccc(O)c4)(N(C)C)CC3)ccc2c1)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C33H47N5O/c1-6-8-32(38-21-24(2)35-25(3)22-38)28-18-27-12-11-26(17-31(27)34-20-28)23-37-15-13-33(14-16-37,36(4)5)29-9-7-10-30(39)19-29/h7,9-12,17-20,24-25,32,35,39H,6,8,13-16,21-23H2,1-5H3/t24-,25+,32?
InChIKeyYEERAVPPJIKATA-FCLIONODSA-N
MW529.77 g/mol
LogP5.52
Rot. Bonds8

About 3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol

3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol (PubChem CID 155408351) has the molecular formula C33H47N5O and a molecular weight of 529.77 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol
PubChem CID155408351
Molecular FormulaC33H47N5O
Molecular Weight529.77 g/mol
Exact Mass529.38
IUPAC Name3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol
SMILESCCCC(c1cnc2cc(CN3CCC(c4cccc(O)c4)(N(C)C)CC3)ccc2c1)N1C[C@@H](C)N[C@@H](C)C1
InChIInChI=1S/C33H47N5O/c1-6-8-32(38-21-24(2)35-25(3)22-38)28-18-27-12-11-26(17-31(27)34-20-28)23-37-15-13-33(14-16-37,36(4)5)29-9-7-10-30(39)19-29/h7,9-12,17-20,24-25,32,35,39H,6,8,13-16,21-23H2,1-5H3/t24-,25+,32?
InChIKeyYEERAVPPJIKATA-FCLIONODSA-N
XLogP5.52
TPSA54.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.77
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol?
The IUPAC name of 3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol (CID 155408351) is 3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol.
What is the SMILES notation for 3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol?
The canonical SMILES for 3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol is CCCC(c1cnc2cc(CN3CCC(c4cccc(O)c4)(N(C)C)CC3)ccc2c1)N1C[C@@H](C)N[C@@H](C)C1.
What is the InChIKey of 3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol?
The InChIKey is YEERAVPPJIKATA-FCLIONODSA-N. The full InChI is InChI=1S/C33H47N5O/c1-6-8-32(38-21-24(2)35-25(3)22-38)28-18-27-12-11-26(17-31(27)34-20-28)23-37-15-13-33(14-16-37,36(4)5)29-9-7-10-30(39)19-29/h7,9-12,17-20,24-25,32,35,39H,6,8,13-16,21-23H2,1-5H3/t24-,25+,32?.
What are the key properties of 3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol?
3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol has a molecular weight of 529.77 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-1-[[3-[1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]butyl]quinolin-7-yl]methyl]piperidin-4-yl]phenol is sourced from PubChem (CID 155408351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).