3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one

C25H36N6O3 — CID 646961

IUPAC3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCO)C(c3nnnn3C3CCCCC3)C(C)C)cc2c1
InChIInChI=1S/C25H36N6O3/c1-4-34-21-10-11-22-18(15-21)14-19(25(33)26-22)16-30(12-13-32)23(17(2)3)24-27-28-29-31(24)20-8-6-5-7-9-20/h10-11,14-15,17,20,23,32H,4-9,12-13,16H2,1-3H3,(H,26,33)
InChIKeyVNOPZJDLFPFULN-UHFFFAOYSA-N
MW468.60 g/mol
LogP3.61
Rot. Bonds10

About 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 646961) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID646961
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Name3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCO)C(c3nnnn3C3CCCCC3)C(C)C)cc2c1
InChIInChI=1S/C25H36N6O3/c1-4-34-21-10-11-22-18(15-21)14-19(25(33)26-22)16-30(12-13-32)23(17(2)3)24-27-28-29-31(24)20-8-6-5-7-9-20/h10-11,14-15,17,20,23,32H,4-9,12-13,16H2,1-3H3,(H,26,33)
InChIKeyVNOPZJDLFPFULN-UHFFFAOYSA-N
XLogP3.61
TPSA109.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 646961) is 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(CCO)C(c3nnnn3C3CCCCC3)C(C)C)cc2c1.
What is the InChIKey of 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is VNOPZJDLFPFULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-4-34-21-10-11-22-18(15-21)14-19(25(33)26-22)16-30(12-13-32)23(17(2)3)24-27-28-29-31(24)20-8-6-5-7-9-20/h10-11,14-15,17,20,23,32H,4-9,12-13,16H2,1-3H3,(H,26,33).
What are the key properties of 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 468.60 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 646961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).