[4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone

C21H33N5O — CID 156599931

IUPAC[4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
SMILESCN(C)C1CCCN(C(=O)C23C[C@H]4C[C@@H](C2)CC(n2cncn2)(C4)C3)CC1
InChIInChI=1S/C21H33N5O/c1-24(2)18-4-3-6-25(7-5-18)19(27)20-9-16-8-17(10-20)12-21(11-16,13-20)26-15-22-14-23-26/h14-18H,3-13H2,1-2H3/t16-,17+,18?,20?,21?
InChIKeyQBUVRXWFBDCIRY-LMTWMPIRSA-N
MW371.53 g/mol
LogP2.52
Rot. Bonds3

About [4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone

[4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone (PubChem CID 156599931) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is [4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
PubChem CID156599931
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name[4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone
SMILESCN(C)C1CCCN(C(=O)C23C[C@H]4C[C@@H](C2)CC(n2cncn2)(C4)C3)CC1
InChIInChI=1S/C21H33N5O/c1-24(2)18-4-3-6-25(7-5-18)19(27)20-9-16-8-17(10-20)12-21(11-16,13-20)26-15-22-14-23-26/h14-18H,3-13H2,1-2H3/t16-,17+,18?,20?,21?
InChIKeyQBUVRXWFBDCIRY-LMTWMPIRSA-N
XLogP2.52
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone?
The IUPAC name of [4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone (CID 156599931) is [4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone.
What is the SMILES notation for [4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone?
The canonical SMILES for [4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone is CN(C)C1CCCN(C(=O)C23C[C@H]4C[C@@H](C2)CC(n2cncn2)(C4)C3)CC1.
What is the InChIKey of [4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone?
The InChIKey is QBUVRXWFBDCIRY-LMTWMPIRSA-N. The full InChI is InChI=1S/C21H33N5O/c1-24(2)18-4-3-6-25(7-5-18)19(27)20-9-16-8-17(10-20)12-21(11-16,13-20)26-15-22-14-23-26/h14-18H,3-13H2,1-2H3/t16-,17+,18?,20?,21?.
What are the key properties of [4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone?
[4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone has a molecular weight of 371.53 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)azepan-1-yl]-[(5S,7R)-3-(1,2,4-triazol-1-yl)-1-adamantyl]methanone is sourced from PubChem (CID 156599931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).