1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione

C24H30N6O2 — CID 91908956

IUPAC1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione
SMILESCc1nn(C(=O)CCC(=O)N2CCC(Cc3nncn3CC3CC3)CC2)c2ccccc12
InChIInChI=1S/C24H30N6O2/c1-17-20-4-2-3-5-21(20)30(27-17)24(32)9-8-23(31)28-12-10-18(11-13-28)14-22-26-25-16-29(22)15-19-6-7-19/h2-5,16,18-19H,6-15H2,1H3
InChIKeyDRUDLRBRJFMFKG-UHFFFAOYSA-N
MW434.54 g/mol
LogP3.25
Rot. Bonds7

About 1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione

1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione (PubChem CID 91908956) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione
PubChem CID91908956
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione
SMILESCc1nn(C(=O)CCC(=O)N2CCC(Cc3nncn3CC3CC3)CC2)c2ccccc12
InChIInChI=1S/C24H30N6O2/c1-17-20-4-2-3-5-21(20)30(27-17)24(32)9-8-23(31)28-12-10-18(11-13-28)14-22-26-25-16-29(22)15-19-6-7-19/h2-5,16,18-19H,6-15H2,1H3
InChIKeyDRUDLRBRJFMFKG-UHFFFAOYSA-N
XLogP3.25
TPSA85.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione?
The IUPAC name of 1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione (CID 91908956) is 1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione?
The canonical SMILES for 1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione is Cc1nn(C(=O)CCC(=O)N2CCC(Cc3nncn3CC3CC3)CC2)c2ccccc12.
What is the InChIKey of 1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione?
The InChIKey is DRUDLRBRJFMFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-17-20-4-2-3-5-21(20)30(27-17)24(32)9-8-23(31)28-12-10-18(11-13-28)14-22-26-25-16-29(22)15-19-6-7-19/h2-5,16,18-19H,6-15H2,1H3.
What are the key properties of 1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione?
1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione has a molecular weight of 434.54 g/mol, XLogP of 3.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(cyclopropylmethyl)-1,2,4-triazol-3-yl]methyl]piperidin-1-yl]-4-(3-methylindazol-1-yl)butane-1,4-dione is sourced from PubChem (CID 91908956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).