2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide

C26H33N3O2 — CID 24894836

IUPAC2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(C[C@H]3CCCN3)ccc12
InChIInChI=1S/C26H33N3O2/c30-24(15-26-12-17-9-18(13-26)11-19(10-17)14-26)28-23-5-1-4-22-21(23)6-8-29(25(22)31)16-20-3-2-7-27-20/h1,4-6,8,17-20,27H,2-3,7,9-16H2,(H,28,30)/t17?,18?,19?,20-,26?/m1/s1
InChIKeyRQARDUASJDPBSH-DEJXGMFUSA-N
MW419.57 g/mol
LogP4.30
Rot. Bonds5

About 2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide

2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide (PubChem CID 24894836) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide
PubChem CID24894836
Molecular FormulaC26H33N3O2
Molecular Weight419.57 g/mol
Exact Mass419.26
IUPAC Name2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(C[C@H]3CCCN3)ccc12
InChIInChI=1S/C26H33N3O2/c30-24(15-26-12-17-9-18(13-26)11-19(10-17)14-26)28-23-5-1-4-22-21(23)6-8-29(25(22)31)16-20-3-2-7-27-20/h1,4-6,8,17-20,27H,2-3,7,9-16H2,(H,28,30)/t17?,18?,19?,20-,26?/m1/s1
InChIKeyRQARDUASJDPBSH-DEJXGMFUSA-N
XLogP4.30
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide (CID 24894836) is 2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)Nc1cccc2c(=O)n(C[C@H]3CCCN3)ccc12.
What is the InChIKey of 2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide?
The InChIKey is RQARDUASJDPBSH-DEJXGMFUSA-N. The full InChI is InChI=1S/C26H33N3O2/c30-24(15-26-12-17-9-18(13-26)11-19(10-17)14-26)28-23-5-1-4-22-21(23)6-8-29(25(22)31)16-20-3-2-7-27-20/h1,4-6,8,17-20,27H,2-3,7,9-16H2,(H,28,30)/t17?,18?,19?,20-,26?/m1/s1.
What are the key properties of 2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide?
2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide has a molecular weight of 419.57 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[1-oxo-2-[[(2R)-pyrrolidin-2-yl]methyl]isoquinolin-5-yl]acetamide is sourced from PubChem (CID 24894836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).