3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one

C25H26N6O3 — CID 647230

IUPAC3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)cc2c1
InChIInChI=1S/C25H26N6O3/c1-15-9-16(2)22-18(10-15)12-19(25(32)26-22)23(30-7-3-4-8-30)24-27-28-29-31(24)13-17-5-6-20-21(11-17)34-14-33-20/h5-6,9-12,23H,3-4,7-8,13-14H2,1-2H3,(H,26,32)
InChIKeyBMWFDPQGQFDPHU-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.09
Rot. Bonds5

About 3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 647230) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID647230
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)cc2c1
InChIInChI=1S/C25H26N6O3/c1-15-9-16(2)22-18(10-15)12-19(25(32)26-22)23(30-7-3-4-8-30)24-27-28-29-31(24)13-17-5-6-20-21(11-17)34-14-33-20/h5-6,9-12,23H,3-4,7-8,13-14H2,1-2H3,(H,26,32)
InChIKeyBMWFDPQGQFDPHU-UHFFFAOYSA-N
XLogP3.09
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one (CID 647230) is 3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3Cc3ccc4c(c3)OCO4)N3CCCC3)cc2c1.
What is the InChIKey of 3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is BMWFDPQGQFDPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-15-9-16(2)22-18(10-15)12-19(25(32)26-22)23(30-7-3-4-8-30)24-27-28-29-31(24)13-17-5-6-20-21(11-17)34-14-33-20/h5-6,9-12,23H,3-4,7-8,13-14H2,1-2H3,(H,26,32).
What are the key properties of 3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 458.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 647230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).