2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide

C26H34ClN3O2 — CID 10311195

IUPAC2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide
SMILESCNC[C@H](O)CCc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1
InChIInChI=1S/C26H34ClN3O2/c1-28-15-20(31)4-2-19-3-5-21-23(29-19)7-6-22(27)25(21)30-24(32)14-26-11-16-8-17(12-26)10-18(9-16)13-26/h3,5-7,16-18,20,28,31H,2,4,8-15H2,1H3,(H,30,32)/t16?,17?,18?,20-,26?/m1/s1
InChIKeySAZSEECRIWPFFL-NFRJURENSA-N
MW456.03 g/mol
LogP4.95
Rot. Bonds8

About 2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide

2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide (PubChem CID 10311195) has the molecular formula C26H34ClN3O2 and a molecular weight of 456.03 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide
PubChem CID10311195
Molecular FormulaC26H34ClN3O2
Molecular Weight456.03 g/mol
Exact Mass455.23
IUPAC Name2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide
SMILESCNC[C@H](O)CCc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1
InChIInChI=1S/C26H34ClN3O2/c1-28-15-20(31)4-2-19-3-5-21-23(29-19)7-6-22(27)25(21)30-24(32)14-26-11-16-8-17(12-26)10-18(9-16)13-26/h3,5-7,16-18,20,28,31H,2,4,8-15H2,1H3,(H,30,32)/t16?,17?,18?,20-,26?/m1/s1
InChIKeySAZSEECRIWPFFL-NFRJURENSA-N
XLogP4.95
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.03
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide (CID 10311195) is 2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide is CNC[C@H](O)CCc1ccc2c(NC(=O)CC34CC5CC(CC(C5)C3)C4)c(Cl)ccc2n1.
What is the InChIKey of 2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide?
The InChIKey is SAZSEECRIWPFFL-NFRJURENSA-N. The full InChI is InChI=1S/C26H34ClN3O2/c1-28-15-20(31)4-2-19-3-5-21-23(29-19)7-6-22(27)25(21)30-24(32)14-26-11-16-8-17(12-26)10-18(9-16)13-26/h3,5-7,16-18,20,28,31H,2,4,8-15H2,1H3,(H,30,32)/t16?,17?,18?,20-,26?/m1/s1.
What are the key properties of 2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide has a molecular weight of 456.03 g/mol, XLogP of 4.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[6-chloro-2-[(3R)-3-hydroxy-4-(methylamino)butyl]quinolin-5-yl]acetamide is sourced from PubChem (CID 10311195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).