8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane

C22H35N3O4 — CID 145116885

IUPAC8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane
SMILESC=C(C)N(CCN(C)C)C1=C(C)c2[nH]c(=O)c(C(=O)O)c(O)c2CCC1.CCC
InChIInChI=1S/C19H27N3O4.C3H8/c1-11(2)22(10-9-21(4)5)14-8-6-7-13-16(12(14)3)20-18(24)15(17(13)23)19(25)26;1-3-2/h1,6-10H2,2-5H3,(H,25,26)(H2,20,23,24);3H2,1-2H3
InChIKeyKGYLPYKASMZVAD-UHFFFAOYSA-N
MW405.54 g/mol
LogP3.66
Rot. Bonds6

About 8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane

8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane (PubChem CID 145116885) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane.

Molecular Properties

Compound Name8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane
PubChem CID145116885
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane
SMILESC=C(C)N(CCN(C)C)C1=C(C)c2[nH]c(=O)c(C(=O)O)c(O)c2CCC1.CCC
InChIInChI=1S/C19H27N3O4.C3H8/c1-11(2)22(10-9-21(4)5)14-8-6-7-13-16(12(14)3)20-18(24)15(17(13)23)19(25)26;1-3-2/h1,6-10H2,2-5H3,(H,25,26)(H2,20,23,24);3H2,1-2H3
InChIKeyKGYLPYKASMZVAD-UHFFFAOYSA-N
XLogP3.66
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane?
The IUPAC name of 8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane (CID 145116885) is 8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane.
What is the SMILES notation for 8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane?
The canonical SMILES for 8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane is C=C(C)N(CCN(C)C)C1=C(C)c2[nH]c(=O)c(C(=O)O)c(O)c2CCC1.CCC.
What is the InChIKey of 8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane?
The InChIKey is KGYLPYKASMZVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4.C3H8/c1-11(2)22(10-9-21(4)5)14-8-6-7-13-16(12(14)3)20-18(24)15(17(13)23)19(25)26;1-3-2/h1,6-10H2,2-5H3,(H,25,26)(H2,20,23,24);3H2,1-2H3.
What are the key properties of 8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane?
8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane has a molecular weight of 405.54 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(dimethylamino)ethyl-prop-1-en-2-ylamino]-4-hydroxy-9-methyl-2-oxo-1,5,6,7-tetrahydrocyclohepta[b]pyridine-3-carboxylic acid;propane is sourced from PubChem (CID 145116885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).