3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

C33H33N7O3 — CID 11444552

IUPAC3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCn1c2ccc(OCC(=O)N3CCN(c4ccccn4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C33H33N7O3/c1-3-40-26-10-7-20(43-19-28(41)39-14-12-38(13-15-39)27-6-4-5-11-34-27)16-22(26)30-23-17-35-33(42)31(23)29-21(32(30)40)8-9-25-24(29)18-37(2)36-25/h4-7,10-11,16,18H,3,8-9,12-15,17,19H2,1-2H3,(H,35,42)
InChIKeyWLKLKJBWHFYDQG-UHFFFAOYSA-N
MW575.67 g/mol
LogP3.68
Rot. Bonds5

About 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one

3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (PubChem CID 11444552) has the molecular formula C33H33N7O3 and a molecular weight of 575.67 g/mol. Its IUPAC name is 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.

Molecular Properties

Compound Name3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
PubChem CID11444552
Molecular FormulaC33H33N7O3
Molecular Weight575.67 g/mol
Exact Mass575.26
IUPAC Name3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one
SMILESCCn1c2ccc(OCC(=O)N3CCN(c4ccccn4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C33H33N7O3/c1-3-40-26-10-7-20(43-19-28(41)39-14-12-38(13-15-39)27-6-4-5-11-34-27)16-22(26)30-23-17-35-33(42)31(23)29-21(32(30)40)8-9-25-24(29)18-37(2)36-25/h4-7,10-11,16,18H,3,8-9,12-15,17,19H2,1-2H3,(H,35,42)
InChIKeyWLKLKJBWHFYDQG-UHFFFAOYSA-N
XLogP3.68
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.67
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The IUPAC name of 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one (CID 11444552) is 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one.
What is the SMILES notation for 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The canonical SMILES for 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is CCn1c2ccc(OCC(=O)N3CCN(c4ccccn4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
The InChIKey is WLKLKJBWHFYDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N7O3/c1-3-40-26-10-7-20(43-19-28(41)39-14-12-38(13-15-39)27-6-4-5-11-34-27)16-22(26)30-23-17-35-33(42)31(23)29-21(32(30)40)8-9-25-24(29)18-37(2)36-25/h4-7,10-11,16,18H,3,8-9,12-15,17,19H2,1-2H3,(H,35,42).
What are the key properties of 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one?
3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one has a molecular weight of 575.67 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-19-methyl-7-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethoxy]-3,13,19,20-tetrazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17,20-octaen-14-one is sourced from PubChem (CID 11444552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).