3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C27H28N6O2 — CID 1464007

IUPAC3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1
InChIInChI=1S/C27H28N6O2/c1-19-13-20(2)24-15-22(27(34)28-25(24)14-19)16-32(11-10-21-7-4-3-5-8-21)18-26-29-30-31-33(26)17-23-9-6-12-35-23/h3-9,12-15H,10-11,16-18H2,1-2H3,(H,28,34)
InChIKeyVCQVCLSFXVEIGM-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.02
Rot. Bonds9

About 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1464007) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID1464007
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1
InChIInChI=1S/C27H28N6O2/c1-19-13-20(2)24-15-22(27(34)28-25(24)14-19)16-32(11-10-21-7-4-3-5-8-21)18-26-29-30-31-33(26)17-23-9-6-12-35-23/h3-9,12-15H,10-11,16-18H2,1-2H3,(H,28,34)
InChIKeyVCQVCLSFXVEIGM-UHFFFAOYSA-N
XLogP4.02
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[1,3-benzodioxol-5-ylmethyl-[[1-(2-furanylmethyl)-5-tetrazolyl]methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 644541
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

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1464007) is 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(CN(CCc3ccccc3)Cc3nnnn3Cc3ccco3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is VCQVCLSFXVEIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-19-13-20(2)24-15-22(27(34)28-25(24)14-19)16-32(11-10-21-7-4-3-5-8-21)18-26-29-30-31-33(26)17-23-9-6-12-35-23/h3-9,12-15H,10-11,16-18H2,1-2H3,(H,28,34).
What are the key properties of 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 468.56 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1464007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).