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

C29H32N6O2 — CID 648560

IUPAC3-[[furan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C29H32N6O2/c1-4-26(28-31-32-33-35(28)15-14-22-9-6-5-7-10-22)34(19-24-11-8-16-37-24)18-23-17-25-20(2)12-13-21(3)27(25)30-29(23)36/h5-13,16-17,26H,4,14-15,18-19H2,1-3H3,(H,30,36)
InChIKeyJOXMFSLONNSWET-UHFFFAOYSA-N
MW496.62 g/mol
LogP5.12
Rot. Bonds10

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

3-[[furan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 648560) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 3-[[furan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[furan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID648560
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name3-[[furan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCCC(c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O
InChIInChI=1S/C29H32N6O2/c1-4-26(28-31-32-33-35(28)15-14-22-9-6-5-7-10-22)34(19-24-11-8-16-37-24)18-23-17-25-20(2)12-13-21(3)27(25)30-29(23)36/h5-13,16-17,26H,4,14-15,18-19H2,1-3H3,(H,30,36)
InChIKeyJOXMFSLONNSWET-UHFFFAOYSA-N
XLogP5.12
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 ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

3-{(1-tert-Butyl-1H-tetrazol-5-yl)-[4-(furan-2-carbonyl)-piperazin-1-yl]-methyl}-6,8-dimethyl-1H-quinolin-2-one
CID 644766
3-{[Cyclohexyl-(1-furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-6-ethoxy-1H-quinolin-2-one
CID 645256
3-{[(1-Furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-phenethyl-amino]-methyl}-7-methoxy-1H-quinolin-2-one
CID 645429
3-[(1-tert-butyl-5-tetrazolyl)-[2-furanylmethyl(2-oxolanylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 645974
3-({[1-(1-Benzyl-1H-tetrazol-5-yl)-propyl]-furan-2-ylmethyl-amino}-methyl)-6-ethoxy-1H-quinolin-2-one
CID 646133
6-ethyl-3-[[[1-(2-furanylmethyl)-5-tetrazolyl]methyl-(phenylmethyl)amino]methyl]-1H-quinolin-2-one
CID 646225
3-[[[1-[1-(2-furanylmethyl)-5-tetrazolyl]-2-methylpropyl]-(2-oxolanylmethyl)amino]methyl]-8-methyl-1H-quinolin-2-one
CID 646349
3-{[Benzo[1,3]dioxol-5-ylmethyl-(1-furan-2-ylmethyl-1H-tetrazol-5-ylmethyl)-amino]-methyl}-5,8-dimethyl-1H-quinolin-2-one
CID 646473
6-Ethoxy-3-[(1-furan-2-ylmethyl-1H-tetrazol-5-yl)-(3-methyl-piperidin-1-yl)-methyl]-1H-quinolin-2-one
CID 647948
3-({Furan-2-ylmethyl-[2-methyl-1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 649371
3-({Furan-2-ylmethyl-[1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-amino}-methyl)-8-methyl-1H-quinolin-2-one
CID 649417
3-{(Furan-2-ylmethyl-thiophen-2-ylmethyl-amino)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-7-methyl-1H-quinolin-2-one
CID 649438

Frequently Asked Questions

What is the IUPAC name of 3-[[furan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[furan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 648560) is 3-[[furan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[furan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[furan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is CCC(c1nnnn1CCc1ccccc1)N(Cc1ccco1)Cc1cc2c(C)ccc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[furan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is JOXMFSLONNSWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-4-26(28-31-32-33-35(28)15-14-22-9-6-5-7-10-22)34(19-24-11-8-16-37-24)18-23-17-25-20(2)12-13-21(3)27(25)30-29(23)36/h5-13,16-17,26H,4,14-15,18-19H2,1-3H3,(H,30,36).
What are the key properties of 3-[[furan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[[furan-2-ylmethyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 496.62 g/mol, XLogP of 5.12, 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-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 648560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).