6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C20H27N5O2 — CID 45358936

IUPAC6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILES[2H]C1([2H])CCCC([2H])([2H])C1n1nnnc1CCCCOc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)/i6D2,7D2
InChIKeyRRGUKTPIGVIEKM-KXGHAPEVSA-N
MW373.49 g/mol
LogP3.46
Rot. Bonds7

About 6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 45358936) has the molecular formula C20H27N5O2 and a molecular weight of 373.49 g/mol. Its IUPAC name is 6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID45358936
Molecular FormulaC20H27N5O2
Molecular Weight373.49 g/mol
Exact Mass373.24
IUPAC Name6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILES[2H]C1([2H])CCCC([2H])([2H])C1n1nnnc1CCCCOc1ccc2c(c1)CCC(=O)N2
InChIInChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)/i6D2,7D2
InChIKeyRRGUKTPIGVIEKM-KXGHAPEVSA-N
XLogP3.46
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 45358936) is 6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is [2H]C1([2H])CCCC([2H])([2H])C1n1nnnc1CCCCOc1ccc2c(c1)CCC(=O)N2.
What is the InChIKey of 6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is RRGUKTPIGVIEKM-KXGHAPEVSA-N. The full InChI is InChI=1S/C20H27N5O2/c26-20-12-9-15-14-17(10-11-18(15)21-20)27-13-5-4-8-19-22-23-24-25(19)16-6-2-1-3-7-16/h10-11,14,16H,1-9,12-13H2,(H,21,26)/i6D2,7D2.
What are the key properties of 6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 373.49 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(2,2,6,6-tetradeuteriocyclohexyl)tetrazol-5-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 45358936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).