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

C27H34N6O3 — CID 650199

IUPAC3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(c3nnnn3Cc3ccco3)C(C)C)cc2c1
InChIInChI=1S/C27H34N6O3/c1-18(2)25(26-29-30-31-33(26)17-23-10-7-13-36-23)32(21-8-5-4-6-9-21)16-20-14-19-15-22(35-3)11-12-24(19)28-27(20)34/h7,10-15,18,21,25H,4-6,8-9,16-17H2,1-3H3,(H,28,34)
InChIKeyFFZZWNULPJNLBS-UHFFFAOYSA-N
MW490.61 g/mol
LogP4.70
Rot. Bonds9

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

3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 650199) has the molecular formula C27H34N6O3 and a molecular weight of 490.61 g/mol. Its IUPAC name is 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID650199
Molecular FormulaC27H34N6O3
Molecular Weight490.61 g/mol
Exact Mass490.27
IUPAC Name3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(c3nnnn3Cc3ccco3)C(C)C)cc2c1
InChIInChI=1S/C27H34N6O3/c1-18(2)25(26-29-30-31-33(26)17-23-10-7-13-36-23)32(21-8-5-4-6-9-21)16-20-14-19-15-22(35-3)11-12-24(19)28-27(20)34/h7,10-15,18,21,25H,4-6,8-9,16-17H2,1-3H3,(H,28,34)
InChIKeyFFZZWNULPJNLBS-UHFFFAOYSA-N
XLogP4.70
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 650199) is 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(CN(C3CCCCC3)C(c3nnnn3Cc3ccco3)C(C)C)cc2c1.
What is the InChIKey of 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is FFZZWNULPJNLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O3/c1-18(2)25(26-29-30-31-33(26)17-23-10-7-13-36-23)32(21-8-5-4-6-9-21)16-20-14-19-15-22(35-3)11-12-24(19)28-27(20)34/h7,10-15,18,21,25H,4-6,8-9,16-17H2,1-3H3,(H,28,34).
What are the key properties of 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one?
3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 490.61 g/mol, XLogP of 4.70, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl-[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 650199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).