6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine

C27H30ClN5 — CID 160937361

IUPAC6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine
SMILESC[C@@H]1C[C@H](C)CN(CCNc2cnc3ccc(-c4[nH]cnc4-c4cccc(Cl)c4)cc3c2)C1
InChIInChI=1S/C27H30ClN5/c1-18-10-19(2)16-33(15-18)9-8-29-24-13-22-11-21(6-7-25(22)30-14-24)27-26(31-17-32-27)20-4-3-5-23(28)12-20/h3-7,11-14,17-19,29H,8-10,15-16H2,1-2H3,(H,31,32)/t18-,19+
InChIKeySUAYDTSWVRROQE-KDURUIRLSA-N
MW460.03 g/mol
LogP6.34
Rot. Bonds6

About 6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine

6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine (PubChem CID 160937361) has the molecular formula C27H30ClN5 and a molecular weight of 460.03 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine
PubChem CID160937361
Molecular FormulaC27H30ClN5
Molecular Weight460.03 g/mol
Exact Mass459.22
IUPAC Name6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine
SMILESC[C@@H]1C[C@H](C)CN(CCNc2cnc3ccc(-c4[nH]cnc4-c4cccc(Cl)c4)cc3c2)C1
InChIInChI=1S/C27H30ClN5/c1-18-10-19(2)16-33(15-18)9-8-29-24-13-22-11-21(6-7-25(22)30-14-24)27-26(31-17-32-27)20-4-3-5-23(28)12-20/h3-7,11-14,17-19,29H,8-10,15-16H2,1-2H3,(H,31,32)/t18-,19+
InChIKeySUAYDTSWVRROQE-KDURUIRLSA-N
XLogP6.34
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.03
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine?
The IUPAC name of 6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine (CID 160937361) is 6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine.
What is the SMILES notation for 6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine?
The canonical SMILES for 6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine is C[C@@H]1C[C@H](C)CN(CCNc2cnc3ccc(-c4[nH]cnc4-c4cccc(Cl)c4)cc3c2)C1.
What is the InChIKey of 6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine?
The InChIKey is SUAYDTSWVRROQE-KDURUIRLSA-N. The full InChI is InChI=1S/C27H30ClN5/c1-18-10-19(2)16-33(15-18)9-8-29-24-13-22-11-21(6-7-25(22)30-14-24)27-26(31-17-32-27)20-4-3-5-23(28)12-20/h3-7,11-14,17-19,29H,8-10,15-16H2,1-2H3,(H,31,32)/t18-,19+.
What are the key properties of 6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine?
6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine has a molecular weight of 460.03 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-N-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethyl]quinolin-3-amine is sourced from PubChem (CID 160937361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).