4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

C33H34ClN3O4 — CID 4837383

IUPAC4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCOc1cc(C2CN3C(=O)CN(CCc4ccc(Cl)cc4)C(=O)C3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C
InChIInChI=1S/C33H34ClN3O4/c1-20(2)41-27-14-11-22(17-28(27)40-4)25-18-37-29(38)19-36(16-15-21-9-12-23(34)13-10-21)32(39)33(37,3)31-30(25)24-7-5-6-8-26(24)35-31/h5-14,17,20,25,35H,15-16,18-19H2,1-4H3
InChIKeyIZHBICVHQRTBKO-UHFFFAOYSA-N
MW572.11 g/mol
LogP5.89
Rot. Bonds7

About 4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (PubChem CID 4837383) has the molecular formula C33H34ClN3O4 and a molecular weight of 572.11 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
PubChem CID4837383
Molecular FormulaC33H34ClN3O4
Molecular Weight572.11 g/mol
Exact Mass571.22
IUPAC Name4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
SMILESCOc1cc(C2CN3C(=O)CN(CCc4ccc(Cl)cc4)C(=O)C3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C
InChIInChI=1S/C33H34ClN3O4/c1-20(2)41-27-14-11-22(17-28(27)40-4)25-18-37-29(38)19-36(16-15-21-9-12-23(34)13-10-21)32(39)33(37,3)31-30(25)24-7-5-6-8-26(24)35-31/h5-14,17,20,25,35H,15-16,18-19H2,1-4H3
InChIKeyIZHBICVHQRTBKO-UHFFFAOYSA-N
XLogP5.89
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.11
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,9R)-4-[2-(4-chlorophenyl)ethyl]-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 95372605
(2S,9R)-4-butyl-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 6573486
4-[2-(4-chlorophenyl)ethyl]-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 4835173
(2S,9R)-4-[(3-methoxyphenyl)methyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95372986
9-(3-methoxy-4-propoxyphenyl)-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 4835773
(2S,9S)-4-(furan-2-ylmethyl)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 40824288
(2S,9R)-4-[2-(4-fluorophenyl)ethyl]-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 95372748
(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
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,9R)-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 40824207
9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 4835394
(2S,9S)-9-(3-methoxy-4-propoxyphenyl)-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 40824292

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-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 4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione (CID 4837383) is 4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-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 4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-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 4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione is COc1cc(C2CN3C(=O)CN(CCc4ccc(Cl)cc4)C(=O)C3(C)c3[nH]c4ccccc4c32)ccc1OC(C)C.
What is the InChIKey of 4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
The InChIKey is IZHBICVHQRTBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O4/c1-20(2)41-27-14-11-22(17-28(27)40-4)25-18-37-29(38)19-36(16-15-21-9-12-23(34)13-10-21)32(39)33(37,3)31-30(25)24-7-5-6-8-26(24)35-31/h5-14,17,20,25,35H,15-16,18-19H2,1-4H3.
What are the key properties of 4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione?
4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-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 572.11 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)ethyl]-9-(3-methoxy-4-propan-2-yloxyphenyl)-2-methyl-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 4837383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).