(9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one

C26H28N2O3 — CID 126581638

IUPAC(9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one
SMILESO=C1CC23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)C3=CN1Cc1ccc(O)cc1
InChIInChI=1S/C26H28N2O3/c29-20-6-3-18(4-7-20)15-28-16-23-24-11-19-5-8-21(30)12-22(19)26(23,13-25(28)31)9-10-27(24)14-17-1-2-17/h3-8,12,16-17,24,29-30H,1-2,9-11,13-15H2/t24-,26?/m1/s1
InChIKeyIGZBIWQCMVZOKV-RMVMEJTISA-N
MW416.52 g/mol
LogP3.69
Rot. Bonds4

About (9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one

(9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one (PubChem CID 126581638) has the molecular formula C26H28N2O3 and a molecular weight of 416.52 g/mol. Its IUPAC name is (9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one.

Molecular Properties

Compound Name(9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one
PubChem CID126581638
Molecular FormulaC26H28N2O3
Molecular Weight416.52 g/mol
Exact Mass416.21
IUPAC Name(9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one
SMILESO=C1CC23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)C3=CN1Cc1ccc(O)cc1
InChIInChI=1S/C26H28N2O3/c29-20-6-3-18(4-7-20)15-28-16-23-24-11-19-5-8-21(30)12-22(19)26(23,13-25(28)31)9-10-27(24)14-17-1-2-17/h3-8,12,16-17,24,29-30H,1-2,9-11,13-15H2/t24-,26?/m1/s1
InChIKeyIGZBIWQCMVZOKV-RMVMEJTISA-N
XLogP3.69
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one with MolForge

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Related Compounds

17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-12-one
CID 123671917
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-3'-[(4-hydroxyphenyl)methyl]spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228479
(1S,9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-12-(2-oxopropyl)-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 90222887
(1R,9R,10R)-17-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 23307210
2-[(9R,10S)-17-(cyclopropylmethyl)-4-hydroxy-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]acetamide
CID 126581598
(1R,9R,10S)-17-(cyclobutylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
CID 11681630
12-(2-amino-1-hydroxypropyl)-17-(cyclopropylmethyl)-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 123213563
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
N-[1-amino-10-(cyclopropylmethyl)-4-hydroxy-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-N-methylbenzamide
CID 123608473
(1R,9S)-10-(cyclopropylmethyl)-1-ethyl-13,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 76969780
(1S,9R,10S)-16-(cyclopropylmethyl)-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-4,10-diol
CID 129159382
12-benzyl-17-(cyclopropylmethyl)-4,10-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 123842300

Frequently Asked Questions

What is the IUPAC name of (9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one?
The IUPAC name of (9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one (CID 126581638) is (9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one.
What is the SMILES notation for (9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one?
The canonical SMILES for (9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one is O=C1CC23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)C3=CN1Cc1ccc(O)cc1.
What is the InChIKey of (9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one?
The InChIKey is IGZBIWQCMVZOKV-RMVMEJTISA-N. The full InChI is InChI=1S/C26H28N2O3/c29-20-6-3-18(4-7-20)15-28-16-23-24-11-19-5-8-21(30)12-22(19)26(23,13-25(28)31)9-10-27(24)14-17-1-2-17/h3-8,12,16-17,24,29-30H,1-2,9-11,13-15H2/t24-,26?/m1/s1.
What are the key properties of (9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one?
(9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one has a molecular weight of 416.52 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-17-(cyclopropylmethyl)-4-hydroxy-12-[(4-hydroxyphenyl)methyl]-12,17-diazatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraen-13-one is sourced from PubChem (CID 126581638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).