(2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C30H29N3O3 — CID 40824022

IUPAC(2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCOc1ccccc1CN1CC(=O)N2C[C@H](c3ccc(C)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIInChI=1S/C30H29N3O3/c1-19-12-14-20(15-13-19)23-17-33-26(34)18-32(16-21-8-4-7-11-25(21)36-3)29(35)30(33,2)28-27(23)22-9-5-6-10-24(22)31-28/h4-15,23,31H,16-18H2,1-3H3/t23-,30+/m1/s1
InChIKeyGLEDHDPVTDUFAD-DJUQAAIZSA-N
MW479.58 g/mol
LogP4.72
Rot. Bonds4

About (2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

(2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 40824022) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

Compound Name(2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem CID40824022
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name(2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCOc1ccccc1CN1CC(=O)N2C[C@H](c3ccc(C)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIInChI=1S/C30H29N3O3/c1-19-12-14-20(15-13-19)23-17-33-26(34)18-32(16-21-8-4-7-11-25(21)36-3)29(35)30(33,2)28-27(23)22-9-5-6-10-24(22)31-28/h4-15,23,31H,16-18H2,1-3H3/t23-,30+/m1/s1
InChIKeyGLEDHDPVTDUFAD-DJUQAAIZSA-N
XLogP4.72
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione with MolForge

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Related Compounds

9-(4-bromophenyl)-4-[(2-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4834549
4-[(4-fluorophenyl)methyl]-9-(4-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4833936
2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4834697
(2S,9R)-2-methyl-9-(4-methylphenyl)-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573551
4-[(2-chlorophenyl)methyl]-9-(4-ethylphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4833661
4-[(3,4-dimethoxyphenyl)methyl]-9-(2-methoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4836522
(2S,9S)-9-(4-methoxyphenyl)-2-methyl-4-(2-phenylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573909
4-[(4-fluorophenyl)methyl]-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4836821
(2S,9R)-9-(4-bromophenyl)-4-[(3-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95372265
(2S,9S)-9-(4-chlorophenyl)-4-[(3-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6572944
9-(2-methoxyphenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4834387
(2S,9S)-9-(4-methoxyphenyl)-2-methyl-4-(2-morpholin-4-ylethyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573685

Frequently Asked Questions

What is the IUPAC name of (2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The IUPAC name of (2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 40824022) is (2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.
What is the SMILES notation for (2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The canonical SMILES for (2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is COc1ccccc1CN1CC(=O)N2C[C@H](c3ccc(C)cc3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O.
What is the InChIKey of (2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The InChIKey is GLEDHDPVTDUFAD-DJUQAAIZSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-19-12-14-20(15-13-19)23-17-33-26(34)18-32(16-21-8-4-7-11-25(21)36-3)29(35)30(33,2)28-27(23)22-9-5-6-10-24(22)31-28/h4-15,23,31H,16-18H2,1-3H3/t23-,30+/m1/s1.
What are the key properties of (2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
(2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione has a molecular weight of 479.58 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,9R)-4-[(2-methoxyphenyl)methyl]-2-methyl-9-(4-methylphenyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is sourced from PubChem (CID 40824022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).