(2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C29H33ClN4O3 — CID 25196356

IUPAC(2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC1CCN(CCN2CC(=O)N3[C@H](c4cccc(O)c4)c4[nH]c5ccc(Cl)cc5c4C[C@@]3(C)C2=O)CC1
InChIInChI=1S/C29H33ClN4O3/c1-18-8-10-32(11-9-18)12-13-33-17-25(36)34-27(19-4-3-5-21(35)14-19)26-23(16-29(34,2)28(33)37)22-15-20(30)6-7-24(22)31-26/h3-7,14-15,18,27,31,35H,8-13,16-17H2,1-2H3/t27-,29+/m1/s1
InChIKeyPPRJAZLCGOZKRL-PXJZQJOASA-N
MW521.06 g/mol
LogP4.33
Rot. Bonds4

About (2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 25196356) has the molecular formula C29H33ClN4O3 and a molecular weight of 521.06 g/mol. Its IUPAC name is (2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name(2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID25196356
Molecular FormulaC29H33ClN4O3
Molecular Weight521.06 g/mol
Exact Mass520.22
IUPAC Name(2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCC1CCN(CCN2CC(=O)N3[C@H](c4cccc(O)c4)c4[nH]c5ccc(Cl)cc5c4C[C@@]3(C)C2=O)CC1
InChIInChI=1S/C29H33ClN4O3/c1-18-8-10-32(11-9-18)12-13-33-17-25(36)34-27(19-4-3-5-21(35)14-19)26-23(16-29(34,2)28(33)37)22-15-20(30)6-7-24(22)31-26/h3-7,14-15,18,27,31,35H,8-13,16-17H2,1-2H3/t27-,29+/m1/s1
InChIKeyPPRJAZLCGOZKRL-PXJZQJOASA-N
XLogP4.33
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.06
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of (2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 25196356) is (2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for (2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for (2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is CC1CCN(CCN2CC(=O)N3[C@H](c4cccc(O)c4)c4[nH]c5ccc(Cl)cc5c4C[C@@]3(C)C2=O)CC1.
What is the InChIKey of (2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is PPRJAZLCGOZKRL-PXJZQJOASA-N. The full InChI is InChI=1S/C29H33ClN4O3/c1-18-8-10-32(11-9-18)12-13-33-17-25(36)34-27(19-4-3-5-21(35)14-19)26-23(16-29(34,2)28(33)37)22-15-20(30)6-7-24(22)31-26/h3-7,14-15,18,27,31,35H,8-13,16-17H2,1-2H3/t27-,29+/m1/s1.
What are the key properties of (2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 521.06 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,8S)-13-chloro-2-(3-hydroxyphenyl)-8-methyl-6-[2-(4-methylpiperidin-1-yl)ethyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 25196356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).