4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol

C50H64N8O2 — CID 158845027

IUPAC4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol
SMILESCC(C)(C)NC1CCN(c2cc(NCc3ccc(O)cc3)nc3ccccc23)CC1.CC(C)(C)NC1CCN(c2cc(NCc3ccc(O)cc3)nc3ccccc23)CC1
InChIInChI=1S/2C25H32N4O/c2*1-25(2,3)28-19-12-14-29(15-13-19)23-16-24(27-22-7-5-4-6-21(22)23)26-17-18-8-10-20(30)11-9-18/h2*4-11,16,19,28,30H,12-15,17H2,1-3H3,(H,26,27)
InChIKeyIYSGHWLSDKCRAL-UHFFFAOYSA-N
MW809.12 g/mol
LogP9.82
Rot. Bonds10

About 4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol

4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol (PubChem CID 158845027) has the molecular formula C50H64N8O2 and a molecular weight of 809.12 g/mol. Its IUPAC name is 4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol
PubChem CID158845027
Molecular FormulaC50H64N8O2
Molecular Weight809.12 g/mol
Exact Mass808.52
IUPAC Name4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol
SMILESCC(C)(C)NC1CCN(c2cc(NCc3ccc(O)cc3)nc3ccccc23)CC1.CC(C)(C)NC1CCN(c2cc(NCc3ccc(O)cc3)nc3ccccc23)CC1
InChIInChI=1S/2C25H32N4O/c2*1-25(2,3)28-19-12-14-29(15-13-19)23-16-24(27-22-7-5-4-6-21(22)23)26-17-18-8-10-20(30)11-9-18/h2*4-11,16,19,28,30H,12-15,17H2,1-3H3,(H,26,27)
InChIKeyIYSGHWLSDKCRAL-UHFFFAOYSA-N
XLogP9.82
TPSA120.84 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500809.12
LogP ≤ 59.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol?
The IUPAC name of 4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol (CID 158845027) is 4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol.
What is the SMILES notation for 4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol?
The canonical SMILES for 4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol is CC(C)(C)NC1CCN(c2cc(NCc3ccc(O)cc3)nc3ccccc23)CC1.CC(C)(C)NC1CCN(c2cc(NCc3ccc(O)cc3)nc3ccccc23)CC1.
What is the InChIKey of 4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol?
The InChIKey is IYSGHWLSDKCRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H32N4O/c2*1-25(2,3)28-19-12-14-29(15-13-19)23-16-24(27-22-7-5-4-6-21(22)23)26-17-18-8-10-20(30)11-9-18/h2*4-11,16,19,28,30H,12-15,17H2,1-3H3,(H,26,27).
What are the key properties of 4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol?
4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol has a molecular weight of 809.12 g/mol, XLogP of 9.82, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[4-(tert-butylamino)piperidin-1-yl]quinolin-2-yl]amino]methyl]phenol is sourced from PubChem (CID 158845027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).