2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide

C30H37N3O2 — CID 71040056

About 2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide

2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide (PubChem CID 71040056) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide
• PubChem CID: 71040056
• Molecular Formula: C30H37N3O2
• Molecular Weight: 471.65 g/mol
• Exact Mass: 471.29
• IUPAC Name: 2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide
• SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cc(NC2[C@H](CO)[C@@H]3CC34CC[C@@H]24)nc2ccccc12
• InChI: InChI=1S/C30H37N3O2/c34-16-21-23-14-30(23)6-5-22(30)28(21)33-26-10-25(20-3-1-2-4-24(20)31-26)32-27(35)15-29-11-17-7-18(12-29)9-19(8-17)13-29/h1-4,10,17-19,21-23,28,34H,5-9,11-16H2,(H2,31,32,33,35)/t17?,18?,19?,21-,22+,23+,28?,29?,30?/m1/s1
• InChIKey: ZKZPLTODHZKLBR-CCVDMAQKSA-N
• XLogP: 5.60
• TPSA: 74.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.65
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide?

The IUPAC name of 2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide (CID 71040056) is 2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide.

What is the SMILES notation for 2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide?

The canonical SMILES for 2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cc(NC2[C@H](CO)[C@@H]3CC34CC[C@@H]24)nc2ccccc12.

What is the InChIKey of 2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide?

The InChIKey is ZKZPLTODHZKLBR-CCVDMAQKSA-N. The full InChI is InChI=1S/C30H37N3O2/c34-16-21-23-14-30(23)6-5-22(30)28(21)33-26-10-25(20-3-1-2-4-24(20)31-26)32-27(35)15-29-11-17-7-18(12-29)9-19(8-17)13-29/h1-4,10,17-19,21-23,28,34H,5-9,11-16H2,(H2,31,32,33,35)/t17?,18?,19?,21-,22+,23+,28?,29?,30?/m1/s1.

What are the key properties of 2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide?

2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide has a molecular weight of 471.65 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)-N-[2-[[(3S,4R,6R)-4-(hydroxymethyl)-5-tricyclo[4.2.0.01,3]octanyl]amino]quinolin-4-yl]acetamide is sourced from PubChem (CID 71040056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).