3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C25H30N6O4 — CID 652790

IUPAC3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H30N6O4/c1-33-22-12-17-11-18(25(32)26-21(17)13-23(22)34-2)14-30(19-7-4-3-5-8-19)16-24-27-28-29-31(24)15-20-9-6-10-35-20/h6,9-13,19H,3-5,7-8,14-16H2,1-2H3,(H,26,32)
InChIKeyPTTFOMLOGOQYCE-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.51
Rot. Bonds9

About 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 652790) has the molecular formula C25H30N6O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID652790
Molecular FormulaC25H30N6O4
Molecular Weight478.55 g/mol
Exact Mass478.23
IUPAC Name3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C25H30N6O4/c1-33-22-12-17-11-18(25(32)26-21(17)13-23(22)34-2)14-30(19-7-4-3-5-8-19)16-24-27-28-29-31(24)15-20-9-6-10-35-20/h6,9-13,19H,3-5,7-8,14-16H2,1-2H3,(H,26,32)
InChIKeyPTTFOMLOGOQYCE-UHFFFAOYSA-N
XLogP3.51
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[furan-2-ylmethyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3199103
3-[[(1-benzyltetrazol-5-yl)methyl-cyclopentylamino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1171547
7-[[2-(3,4-dimethoxyphenyl)ethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3200553
3-[[cyclopentyl-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 653768
3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1463977
3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199549
3-[[benzyl-[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1464948
3-[[(1-benzyltetrazol-5-yl)methyl-cyclohexylamino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 1171766
3-[[cyclopentyl-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199024
8-[[furan-2-ylmethyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464430
3-[[cyclohexyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 1171532
7-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3204722

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 652790) is 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is PTTFOMLOGOQYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O4/c1-33-22-12-17-11-18(25(32)26-21(17)13-23(22)34-2)14-30(19-7-4-3-5-8-19)16-24-27-28-29-31(24)15-20-9-6-10-35-20/h6,9-13,19H,3-5,7-8,14-16H2,1-2H3,(H,26,32).
What are the key properties of 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 478.55 g/mol, XLogP of 3.51, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 652790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).