3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one

C29H32N6O2 — CID 649371

IUPAC3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(Cc3ccco3)C(c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c12
InChIInChI=1S/C29H32N6O2/c1-20(2)27(28-31-32-33-35(28)15-14-22-10-5-4-6-11-22)34(19-25-13-8-16-37-25)18-24-17-23-12-7-9-21(3)26(23)30-29(24)36/h4-13,16-17,20,27H,14-15,18-19H2,1-3H3,(H,30,36)
InChIKeyFSGMXJQPRRSAIU-UHFFFAOYSA-N
MW496.62 g/mol
LogP5.06
Rot. Bonds10

About 3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one

3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 649371) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID649371
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2cc(CN(Cc3ccco3)C(c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c12
InChIInChI=1S/C29H32N6O2/c1-20(2)27(28-31-32-33-35(28)15-14-22-10-5-4-6-11-22)34(19-25-13-8-16-37-25)18-24-17-23-12-7-9-21(3)26(23)30-29(24)36/h4-13,16-17,20,27H,14-15,18-19H2,1-3H3,(H,30,36)
InChIKeyFSGMXJQPRRSAIU-UHFFFAOYSA-N
XLogP5.06
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one (CID 649371) is 3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2cc(CN(Cc3ccco3)C(c3nnnn3CCc3ccccc3)C(C)C)c(=O)[nH]c12.
What is the InChIKey of 3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is FSGMXJQPRRSAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-20(2)27(28-31-32-33-35(28)15-14-22-10-5-4-6-11-22)34(19-25-13-8-16-37-25)18-24-17-23-12-7-9-21(3)26(23)30-29(24)36/h4-13,16-17,20,27H,14-15,18-19H2,1-3H3,(H,30,36).
What are the key properties of 3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one?
3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 496.62 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[furan-2-ylmethyl-[2-methyl-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 649371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).