(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one

C29H41N3O7S — CID 159085337

IUPAC(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCOc1cc(CN2CCOCC2)cc2[nH]c(=O)c3c(c12)NCCC3
InChIInChI=1S/C19H25N3O3.C10H16O4S/c1-2-25-16-11-13(12-22-6-8-24-9-7-22)10-15-17(16)18-14(19(23)21-15)4-3-5-20-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h10-11,20H,2-9,12H2,1H3,(H,21,23);7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyKBJMEDLAHIJEBR-UHFFFAOYSA-N
MW575.73 g/mol
LogP3.39
Rot. Bonds6

About (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one

(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 159085337) has the molecular formula C29H41N3O7S and a molecular weight of 575.73 g/mol. Its IUPAC name is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
PubChem CID159085337
Molecular FormulaC29H41N3O7S
Molecular Weight575.73 g/mol
Exact Mass575.27
IUPAC Name(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESCC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCOc1cc(CN2CCOCC2)cc2[nH]c(=O)c3c(c12)NCCC3
InChIInChI=1S/C19H25N3O3.C10H16O4S/c1-2-25-16-11-13(12-22-6-8-24-9-7-22)10-15-17(16)18-14(19(23)21-15)4-3-5-20-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h10-11,20H,2-9,12H2,1H3,(H,21,23);7H,3-6H2,1-2H3,(H,12,13,14)
InChIKeyKBJMEDLAHIJEBR-UHFFFAOYSA-N
XLogP3.39
TPSA138.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.73
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (CID 159085337) is (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2.CCOc1cc(CN2CCOCC2)cc2[nH]c(=O)c3c(c12)NCCC3.
What is the InChIKey of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is KBJMEDLAHIJEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3.C10H16O4S/c1-2-25-16-11-13(12-22-6-8-24-9-7-22)10-15-17(16)18-14(19(23)21-15)4-3-5-20-18;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h10-11,20H,2-9,12H2,1H3,(H,21,23);7H,3-6H2,1-2H3,(H,12,13,14).
What are the key properties of (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 575.73 g/mol, XLogP of 3.39, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;10-ethoxy-8-(morpholin-4-ylmethyl)-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 159085337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).