9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

C22H27N3O4 — CID 67020121

IUPAC9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCOc1ccc(O)c(CCC(C)NC2CCn3c(=O)[nH]c4cccc(c43)C2O)c1
InChIInChI=1S/C22H27N3O4/c1-13(6-7-14-12-15(29-2)8-9-19(14)26)23-18-10-11-25-20-16(21(18)27)4-3-5-17(20)24-22(25)28/h3-5,8-9,12-13,18,21,23,26-27H,6-7,10-11H2,1-2H3,(H,24,28)
InChIKeyBYZMXFKIZFDUKD-UHFFFAOYSA-N
MW397.48 g/mol
LogP2.46
Rot. Bonds6

About 9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one

9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (PubChem CID 67020121) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.

Molecular Properties

Compound Name9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
PubChem CID67020121
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
SMILESCOc1ccc(O)c(CCC(C)NC2CCn3c(=O)[nH]c4cccc(c43)C2O)c1
InChIInChI=1S/C22H27N3O4/c1-13(6-7-14-12-15(29-2)8-9-19(14)26)23-18-10-11-25-20-16(21(18)27)4-3-5-17(20)24-22(25)28/h3-5,8-9,12-13,18,21,23,26-27H,6-7,10-11H2,1-2H3,(H,24,28)
InChIKeyBYZMXFKIZFDUKD-UHFFFAOYSA-N
XLogP2.46
TPSA99.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one with MolForge

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Related Compounds

(9R,10R)-9-hydroxy-10-[[(2R)-pentan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 59827850
(9R,10R)-10-[[(2R)-4-(4-aminophenyl)butan-2-yl]amino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 59755820
(9R,10R)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;(9S,10S)-9-hydroxy-10-(propan-2-ylamino)-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one;dihydrochloride
CID 76966266
(9R,10R)-9-hydroxy-10-[[(2R)-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)butan-2-yl]amino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69229213
10-[4-(5-fluoro-1H-indol-3-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 69231454
(9R,10R)-10-[4-(2,3-dihydro-1-benzofuran-5-yl)butan-2-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 59755832
(9R,10R)-10-[1-(2-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 71095893
(9R,10R)-10-[1-(5-amino-3-pyridinyl)pentan-3-ylamino]-9-hydroxy-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one
CID 71096053
N-[4-(4-methoxyphenyl)butan-2-yl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43792549
2-[[4-(1-aminoethyl)piperidin-1-yl]methyl]-4-methoxyphenol
CID 55217645
2-[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065719
N-[[1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 103917998

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The IUPAC name of 9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one (CID 67020121) is 9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one.
What is the SMILES notation for 9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The canonical SMILES for 9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is COc1ccc(O)c(CCC(C)NC2CCn3c(=O)[nH]c4cccc(c43)C2O)c1.
What is the InChIKey of 9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
The InChIKey is BYZMXFKIZFDUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-13(6-7-14-12-15(29-2)8-9-19(14)26)23-18-10-11-25-20-16(21(18)27)4-3-5-17(20)24-22(25)28/h3-5,8-9,12-13,18,21,23,26-27H,6-7,10-11H2,1-2H3,(H,24,28).
What are the key properties of 9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one?
9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one has a molecular weight of 397.48 g/mol, XLogP of 2.46, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-10-[4-(2-hydroxy-5-methoxyphenyl)butan-2-ylamino]-1,3-diazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-2-one is sourced from PubChem (CID 67020121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).