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

C26H36N6O3 — CID 644405

IUPAC3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(C(c3nnnn3C3CCCCC3)N(C)C3CCCCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C26H36N6O3/c1-31(18-10-6-4-7-11-18)24(25-28-29-30-32(25)19-12-8-5-9-13-19)20-14-17-15-22(34-2)23(35-3)16-21(17)27-26(20)33/h14-16,18-19,24H,4-13H2,1-3H3,(H,27,33)
InChIKeyVIEGMAUCXWHBOZ-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.39
Rot. Bonds7

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

3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 644405) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID644405
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc(C(c3nnnn3C3CCCCC3)N(C)C3CCCCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C26H36N6O3/c1-31(18-10-6-4-7-11-18)24(25-28-29-30-32(25)19-12-8-5-9-13-19)20-14-17-15-22(34-2)23(35-3)16-21(17)27-26(20)33/h14-16,18-19,24H,4-13H2,1-3H3,(H,27,33)
InChIKeyVIEGMAUCXWHBOZ-UHFFFAOYSA-N
XLogP4.39
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 644405) is 3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc(C(c3nnnn3C3CCCCC3)N(C)C3CCCCC3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is VIEGMAUCXWHBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-31(18-10-6-4-7-11-18)24(25-28-29-30-32(25)19-12-8-5-9-13-19)20-14-17-15-22(34-2)23(35-3)16-21(17)27-26(20)33/h14-16,18-19,24H,4-13H2,1-3H3,(H,27,33).
What are the key properties of 3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 480.61 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl(methyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 644405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).