(11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione

C22H31N3O5 — CID 140665218

IUPAC(11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione
SMILESCC(C)(C)C1CCN(CCOc2nn3c4c2OC(=O)/C=C\C(=O)OC4CCC3)CC1
InChIInChI=1S/C22H31N3O5/c1-22(2,3)15-8-11-24(12-9-15)13-14-28-21-20-19-16(5-4-10-25(19)23-21)29-17(26)6-7-18(27)30-20/h6-7,15-16H,4-5,8-14H2,1-3H3/b7-6-
InChIKeyZXCVWFNUDZRXSK-SREVYHEPSA-N
MW417.51 g/mol
LogP2.87
Rot. Bonds4

About (11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione

(11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione (PubChem CID 140665218) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is (11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione.

Molecular Properties

Compound Name(11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione
PubChem CID140665218
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Name(11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione
SMILESCC(C)(C)C1CCN(CCOc2nn3c4c2OC(=O)/C=C\C(=O)OC4CCC3)CC1
InChIInChI=1S/C22H31N3O5/c1-22(2,3)15-8-11-24(12-9-15)13-14-28-21-20-19-16(5-4-10-25(19)23-21)29-17(26)6-7-18(27)30-20/h6-7,15-16H,4-5,8-14H2,1-3H3/b7-6-
InChIKeyZXCVWFNUDZRXSK-SREVYHEPSA-N
XLogP2.87
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione?
The IUPAC name of (11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione (CID 140665218) is (11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione.
What is the SMILES notation for (11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione?
The canonical SMILES for (11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione is CC(C)(C)C1CCN(CCOc2nn3c4c2OC(=O)/C=C\C(=O)OC4CCC3)CC1.
What is the InChIKey of (11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione?
The InChIKey is ZXCVWFNUDZRXSK-SREVYHEPSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-22(2,3)15-8-11-24(12-9-15)13-14-28-21-20-19-16(5-4-10-25(19)23-21)29-17(26)6-7-18(27)30-20/h6-7,15-16H,4-5,8-14H2,1-3H3/b7-6-.
What are the key properties of (11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione?
(11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione has a molecular weight of 417.51 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (11Z)-2-[2-(4-tert-butylpiperidin-1-yl)ethoxy]-9,14-dioxa-3,4-diazatricyclo[6.6.1.04,15]pentadeca-1(15),2,11-triene-10,13-dione is sourced from PubChem (CID 140665218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).