(9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C21H24N2O4 — CID 146334645

IUPAC(9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCCOc1cc(N(C)C)ccc1[C@H]1CC(=O)Nc2cc3c(cc21)OCCO3
InChIInChI=1S/C21H24N2O4/c1-4-25-18-9-13(23(2)3)5-6-14(18)15-11-21(24)22-17-12-20-19(10-16(15)17)26-7-8-27-20/h5-6,9-10,12,15H,4,7-8,11H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyKNKVPXQGRIRJEY-OAHLLOKOSA-N
MW368.43 g/mol
LogP3.40
Rot. Bonds4

About (9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

(9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 146334645) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

Compound Name(9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
PubChem CID146334645
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
SMILESCCOc1cc(N(C)C)ccc1[C@H]1CC(=O)Nc2cc3c(cc21)OCCO3
InChIInChI=1S/C21H24N2O4/c1-4-25-18-9-13(23(2)3)5-6-14(18)15-11-21(24)22-17-12-20-19(10-16(15)17)26-7-8-27-20/h5-6,9-10,12,15H,4,7-8,11H2,1-3H3,(H,22,24)/t15-/m1/s1
InChIKeyKNKVPXQGRIRJEY-OAHLLOKOSA-N
XLogP3.40
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The IUPAC name of (9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 146334645) is (9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.
What is the SMILES notation for (9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The canonical SMILES for (9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CCOc1cc(N(C)C)ccc1[C@H]1CC(=O)Nc2cc3c(cc21)OCCO3.
What is the InChIKey of (9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
The InChIKey is KNKVPXQGRIRJEY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-4-25-18-9-13(23(2)3)5-6-14(18)15-11-21(24)22-17-12-20-19(10-16(15)17)26-7-8-27-20/h5-6,9-10,12,15H,4,7-8,11H2,1-3H3,(H,22,24)/t15-/m1/s1.
What are the key properties of (9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?
(9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 368.43 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-[4-(dimethylamino)-2-ethoxyphenyl]-3,6,8,9-tetrahydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 146334645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).