[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone

C24H36N6O2 — CID 86973877

IUPAC[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nc(CN2CCN(C(=O)C3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)CC2)n[nH]1
InChIInChI=1S/C24H36N6O2/c1-16-25-21(27-26-16)15-28-5-7-29(8-6-28)22(31)20-3-2-4-30(20)23(32)24-12-17-9-18(13-24)11-19(10-17)14-24/h17-20H,2-15H2,1H3,(H,25,26,27)
InChIKeyZIENOWAXBLOPKJ-UHFFFAOYSA-N
MW440.59 g/mol
LogP1.96
Rot. Bonds4

About [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone

[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone (PubChem CID 86973877) has the molecular formula C24H36N6O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone
PubChem CID86973877
Molecular FormulaC24H36N6O2
Molecular Weight440.59 g/mol
Exact Mass440.29
IUPAC Name[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone
SMILESCc1nc(CN2CCN(C(=O)C3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)CC2)n[nH]1
InChIInChI=1S/C24H36N6O2/c1-16-25-21(27-26-16)15-28-5-7-29(8-6-28)22(31)20-3-2-4-30(20)23(32)24-12-17-9-18(13-24)11-19(10-17)14-24/h17-20H,2-15H2,1H3,(H,25,26,27)
InChIKeyZIENOWAXBLOPKJ-UHFFFAOYSA-N
XLogP1.96
TPSA85.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone (CID 86973877) is [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone is Cc1nc(CN2CCN(C(=O)C3CCCN3C(=O)C34CC5CC(CC(C5)C3)C4)CC2)n[nH]1.
What is the InChIKey of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is ZIENOWAXBLOPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2/c1-16-25-21(27-26-16)15-28-5-7-29(8-6-28)22(31)20-3-2-4-30(20)23(32)24-12-17-9-18(13-24)11-19(10-17)14-24/h17-20H,2-15H2,1H3,(H,25,26,27).
What are the key properties of [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone?
[1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 440.59 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(adamantane-1-carbonyl)pyrrolidin-2-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 86973877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).