2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide

C21H34N6O2 — CID 98132763

IUPAC2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide
SMILESCc1nnn(C23C[C@H]4C[C@@H](CC(CC(=O)NC[C@@H](C)N5CCOCC5)(C4)C2)C3)n1
InChIInChI=1S/C21H34N6O2/c1-15(26-3-5-29-6-4-26)13-22-19(28)12-20-8-17-7-18(9-20)11-21(10-17,14-20)27-24-16(2)23-25-27/h15,17-18H,3-14H2,1-2H3,(H,22,28)/t15-,17+,18+,20?,21?/m1/s1
InChIKeyZJQWGPISSKCMFY-OWYIODAQSA-N
MW402.54 g/mol
LogP1.50
Rot. Bonds6

About 2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide

2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide (PubChem CID 98132763) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide.

Molecular Properties

Compound Name2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide
PubChem CID98132763
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide
SMILESCc1nnn(C23C[C@H]4C[C@@H](CC(CC(=O)NC[C@@H](C)N5CCOCC5)(C4)C2)C3)n1
InChIInChI=1S/C21H34N6O2/c1-15(26-3-5-29-6-4-26)13-22-19(28)12-20-8-17-7-18(9-20)11-21(10-17,14-20)27-24-16(2)23-25-27/h15,17-18H,3-14H2,1-2H3,(H,22,28)/t15-,17+,18+,20?,21?/m1/s1
InChIKeyZJQWGPISSKCMFY-OWYIODAQSA-N
XLogP1.50
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide?
The IUPAC name of 2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide (CID 98132763) is 2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide.
What is the SMILES notation for 2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide?
The canonical SMILES for 2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide is Cc1nnn(C23C[C@H]4C[C@@H](CC(CC(=O)NC[C@@H](C)N5CCOCC5)(C4)C2)C3)n1.
What is the InChIKey of 2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide?
The InChIKey is ZJQWGPISSKCMFY-OWYIODAQSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-15(26-3-5-29-6-4-26)13-22-19(28)12-20-8-17-7-18(9-20)11-21(10-17,14-20)27-24-16(2)23-25-27/h15,17-18H,3-14H2,1-2H3,(H,22,28)/t15-,17+,18+,20?,21?/m1/s1.
What are the key properties of 2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide?
2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide has a molecular weight of 402.54 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-N-[(2R)-2-morpholin-4-ylpropyl]acetamide is sourced from PubChem (CID 98132763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).