(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C26H36N4O3 — CID 155330147

IUPAC(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCN2CCCCC2)NC(=O)[C@@H]1C3
InChIInChI=1S/C26H36N4O3/c1-16(2)13-22-24-19(18-8-7-17(33-3)14-21(18)27-24)15-23-25(31)28-20(26(32)30(22)23)9-12-29-10-5-4-6-11-29/h7-8,14,16,20,22-23,27H,4-6,9-13,15H2,1-3H3,(H,28,31)/t20-,22-,23-/m0/s1
InChIKeyZKHDJLRGIHBVBN-PMVMPFDFSA-N
MW452.60 g/mol
LogP3.39
Rot. Bonds6

About (2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 155330147) has the molecular formula C26H36N4O3 and a molecular weight of 452.60 g/mol. Its IUPAC name is (2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-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(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID155330147
Molecular FormulaC26H36N4O3
Molecular Weight452.60 g/mol
Exact Mass452.28
IUPAC Name(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESCOc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCN2CCCCC2)NC(=O)[C@@H]1C3
InChIInChI=1S/C26H36N4O3/c1-16(2)13-22-24-19(18-8-7-17(33-3)14-21(18)27-24)15-23-25(31)28-20(26(32)30(22)23)9-12-29-10-5-4-6-11-29/h7-8,14,16,20,22-23,27H,4-6,9-13,15H2,1-3H3,(H,28,31)/t20-,22-,23-/m0/s1
InChIKeyZKHDJLRGIHBVBN-PMVMPFDFSA-N
XLogP3.39
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-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 (2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 155330147) is (2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-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 (2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-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 (2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCN2CCCCC2)NC(=O)[C@@H]1C3.
What is the InChIKey of (2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is ZKHDJLRGIHBVBN-PMVMPFDFSA-N. The full InChI is InChI=1S/C26H36N4O3/c1-16(2)13-22-24-19(18-8-7-17(33-3)14-21(18)27-24)15-23-25(31)28-20(26(32)30(22)23)9-12-29-10-5-4-6-11-29/h7-8,14,16,20,22-23,27H,4-6,9-13,15H2,1-3H3,(H,28,31)/t20-,22-,23-/m0/s1.
What are the key properties of (2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
(2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-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 452.60 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S,8S)-14-methoxy-2-(2-methylpropyl)-5-(2-piperidin-1-ylethyl)-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 155330147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).