1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one

C30H31N7O2 — CID 11548147

IUPAC1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOc1ccc2cc(-c3n[nH]c4ccc(-c5n[nH]c(CN6CCCC6)n5)cc34)ccc2c1
InChIInChI=1S/C30H31N7O2/c38-28-4-3-13-37(28)14-15-39-24-9-7-20-16-22(6-5-21(20)17-24)29-25-18-23(8-10-26(25)32-34-29)30-31-27(33-35-30)19-36-11-1-2-12-36/h5-10,16-18H,1-4,11-15,19H2,(H,32,34)(H,31,33,35)
InChIKeyJWAMFBOUHCNLDY-UHFFFAOYSA-N
MW521.63 g/mol
LogP4.77
Rot. Bonds8

About 1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one

1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 11548147) has the molecular formula C30H31N7O2 and a molecular weight of 521.63 g/mol. Its IUPAC name is 1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one
PubChem CID11548147
Molecular FormulaC30H31N7O2
Molecular Weight521.63 g/mol
Exact Mass521.25
IUPAC Name1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one
SMILESO=C1CCCN1CCOc1ccc2cc(-c3n[nH]c4ccc(-c5n[nH]c(CN6CCCC6)n5)cc34)ccc2c1
InChIInChI=1S/C30H31N7O2/c38-28-4-3-13-37(28)14-15-39-24-9-7-20-16-22(6-5-21(20)17-24)29-25-18-23(8-10-26(25)32-34-29)30-31-27(33-35-30)19-36-11-1-2-12-36/h5-10,16-18H,1-4,11-15,19H2,(H,32,34)(H,31,33,35)
InChIKeyJWAMFBOUHCNLDY-UHFFFAOYSA-N
XLogP4.77
TPSA103.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one (CID 11548147) is 1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one is O=C1CCCN1CCOc1ccc2cc(-c3n[nH]c4ccc(-c5n[nH]c(CN6CCCC6)n5)cc34)ccc2c1.
What is the InChIKey of 1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is JWAMFBOUHCNLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O2/c38-28-4-3-13-37(28)14-15-39-24-9-7-20-16-22(6-5-21(20)17-24)29-25-18-23(8-10-26(25)32-34-29)30-31-27(33-35-30)19-36-11-1-2-12-36/h5-10,16-18H,1-4,11-15,19H2,(H,32,34)(H,31,33,35).
What are the key properties of 1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one?
1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 521.63 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[5-[5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-3-yl]-1H-indazol-3-yl]naphthalen-2-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 11548147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).