(5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one

C18H23N3O2 — CID 135843635

IUPAC(5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCC[C@]1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21
InChIInChI=1S/C18H23N3O2/c1-3-18(2)11-12-7-4-5-8-13(12)15-14(18)16(23)21-17(20-15)19-9-6-10-22/h4-5,7-8,22H,3,6,9-11H2,1-2H3,(H2,19,20,21,23)/t18-/m1/s1
InChIKeyOOZLGRFMKGSZOX-GOSISDBHSA-N
MW313.40 g/mol
LogP2.45
Rot. Bonds5

About (5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one

(5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one (PubChem CID 135843635) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one.

Molecular Properties

Compound Name(5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one
PubChem CID135843635
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one
SMILESCC[C@]1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21
InChIInChI=1S/C18H23N3O2/c1-3-18(2)11-12-7-4-5-8-13(12)15-14(18)16(23)21-17(20-15)19-9-6-10-22/h4-5,7-8,22H,3,6,9-11H2,1-2H3,(H2,19,20,21,23)/t18-/m1/s1
InChIKeyOOZLGRFMKGSZOX-GOSISDBHSA-N
XLogP2.45
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The IUPAC name of (5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one (CID 135843635) is (5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one.
What is the SMILES notation for (5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The canonical SMILES for (5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one is CC[C@]1(C)Cc2ccccc2-c2nc(NCCCO)[nH]c(=O)c21.
What is the InChIKey of (5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one?
The InChIKey is OOZLGRFMKGSZOX-GOSISDBHSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-18(2)11-12-7-4-5-8-13(12)15-14(18)16(23)21-17(20-15)19-9-6-10-22/h4-5,7-8,22H,3,6,9-11H2,1-2H3,(H2,19,20,21,23)/t18-/m1/s1.
What are the key properties of (5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one?
(5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one has a molecular weight of 313.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethyl-2-(3-hydroxypropylamino)-5-methyl-3,6-dihydrobenzo[h]quinazolin-4-one is sourced from PubChem (CID 135843635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).