(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

C29H35N3O4 — CID 6573486

IUPAC(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
SMILESCCCCN1CC(=O)N2C[C@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIInChI=1S/C29H35N3O4/c1-6-7-14-31-17-25(33)32-16-21(19-12-13-23(36-18(2)3)24(15-19)35-5)26-20-10-8-9-11-22(20)30-27(26)29(32,4)28(31)34/h8-13,15,18,21,30H,6-7,14,16-17H2,1-5H3/t21-,29+/m1/s1
InChIKeyZIZLABGMWODTJN-PBBNMVCDSA-N
MW489.62 g/mol
LogP4.80
Rot. Bonds7

About (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

(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 (PubChem CID 6573486) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID6573486
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Name(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
SMILESCCCCN1CC(=O)N2C[C@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O
InChIInChI=1S/C29H35N3O4/c1-6-7-14-31-17-25(33)32-16-21(19-12-13-23(36-18(2)3)24(15-19)35-5)26-20-10-8-9-11-22(20)30-27(26)29(32,4)28(31)34/h8-13,15,18,21,30H,6-7,14,16-17H2,1-5H3/t21-,29+/m1/s1
InChIKeyZIZLABGMWODTJN-PBBNMVCDSA-N
XLogP4.80
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 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

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
(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
(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,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
4-(2-hydroxyethyl)-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 4835461
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
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,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
(2S,9S)-9-(3-ethoxy-4-propoxyphenyl)-2-methyl-4-(3-propan-2-yloxypropyl)-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione
CID 95371822
(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,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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCN1CC(=O)N2C[C@H](c3ccc(OC(C)C)c(OC)c3)c3c([nH]c4ccccc34)[C@@]2(C)C1=O.
What is the InChIKey of (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?
The InChIKey is ZIZLABGMWODTJN-PBBNMVCDSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-6-7-14-31-17-25(33)32-16-21(19-12-13-23(36-18(2)3)24(15-19)35-5)26-20-10-8-9-11-22(20)30-27(26)29(32,4)28(31)34/h8-13,15,18,21,30H,6-7,14,16-17H2,1-5H3/t21-,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 489.62 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 6573486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).