(15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

C24H25N3O5 — CID 134594509

IUPAC(15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCOc1ccc(Cn2c3c(c4ccccc42)C[C@H]2C(=O)N(CCC(O)O)C(=O)N2C3)cc1
InChIInChI=1S/C24H25N3O5/c1-32-16-8-6-15(7-9-16)13-26-19-5-3-2-4-17(19)18-12-20-23(30)25(11-10-22(28)29)24(31)27(20)14-21(18)26/h2-9,20,22,28-29H,10-14H2,1H3/t20-/m0/s1
InChIKeyCJRYKWZNTVOBQT-FQEVSTJZSA-N
MW435.48 g/mol
LogP2.09
Rot. Bonds6

About (15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione

(15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (PubChem CID 134594509) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is (15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.

Molecular Properties

Compound Name(15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
PubChem CID134594509
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Name(15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione
SMILESCOc1ccc(Cn2c3c(c4ccccc42)C[C@H]2C(=O)N(CCC(O)O)C(=O)N2C3)cc1
InChIInChI=1S/C24H25N3O5/c1-32-16-8-6-15(7-9-16)13-26-19-5-3-2-4-17(19)18-12-20-23(30)25(11-10-22(28)29)24(31)27(20)14-21(18)26/h2-9,20,22,28-29H,10-14H2,1H3/t20-/m0/s1
InChIKeyCJRYKWZNTVOBQT-FQEVSTJZSA-N
XLogP2.09
TPSA95.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The IUPAC name of (15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione (CID 134594509) is (15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione.
What is the SMILES notation for (15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The canonical SMILES for (15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is COc1ccc(Cn2c3c(c4ccccc42)C[C@H]2C(=O)N(CCC(O)O)C(=O)N2C3)cc1.
What is the InChIKey of (15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
The InChIKey is CJRYKWZNTVOBQT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-32-16-8-6-15(7-9-16)13-26-19-5-3-2-4-17(19)18-12-20-23(30)25(11-10-22(28)29)24(31)27(20)14-21(18)26/h2-9,20,22,28-29H,10-14H2,1H3/t20-/m0/s1.
What are the key properties of (15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione?
(15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione has a molecular weight of 435.48 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15S)-13-(3,3-dihydroxypropyl)-8-[(4-methoxyphenyl)methyl]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraene-12,14-dione is sourced from PubChem (CID 134594509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).