(1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one

C19H17N3O3 — CID 162801039

IUPAC(1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one
SMILESCn1cc2c3c1C(=O)c1[nH]cc(-c4ccc(O)cc4)c1[C@@H]3N(O)CC2
InChIInChI=1S/C19H17N3O3/c1-21-9-11-6-7-22(25)17-14(11)18(21)19(24)16-15(17)13(8-20-16)10-2-4-12(23)5-3-10/h2-5,8-9,17,20,23,25H,6-7H2,1H3/t17-/m1/s1
InChIKeyWOQKNZUALZZBRV-QGZVFWFLSA-N
MW335.36 g/mol
LogP2.61
Rot. Bonds1

About (1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one

(1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one (PubChem CID 162801039) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is (1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one.

Molecular Properties

Compound Name(1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one
PubChem CID162801039
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name(1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one
SMILESCn1cc2c3c1C(=O)c1[nH]cc(-c4ccc(O)cc4)c1[C@@H]3N(O)CC2
InChIInChI=1S/C19H17N3O3/c1-21-9-11-6-7-22(25)17-14(11)18(21)19(24)16-15(17)13(8-20-16)10-2-4-12(23)5-3-10/h2-5,8-9,17,20,23,25H,6-7H2,1H3/t17-/m1/s1
InChIKeyWOQKNZUALZZBRV-QGZVFWFLSA-N
XLogP2.61
TPSA81.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one?
The IUPAC name of (1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one (CID 162801039) is (1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one.
What is the SMILES notation for (1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one?
The canonical SMILES for (1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one is Cn1cc2c3c1C(=O)c1[nH]cc(-c4ccc(O)cc4)c1[C@@H]3N(O)CC2.
What is the InChIKey of (1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one?
The InChIKey is WOQKNZUALZZBRV-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-21-9-11-6-7-22(25)17-14(11)18(21)19(24)16-15(17)13(8-20-16)10-2-4-12(23)5-3-10/h2-5,8-9,17,20,23,25H,6-7H2,1H3/t17-/m1/s1.
What are the key properties of (1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one?
(1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one has a molecular weight of 335.36 g/mol, XLogP of 2.61, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-14-hydroxy-3-(4-hydroxyphenyl)-9-methyl-5,9,14-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-2(6),3,8(15),10-tetraen-7-one is sourced from PubChem (CID 162801039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).