19-methyl-3-(2-methylpropyl)-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

C35H37N7O3 — CID 11238802

IUPAC19-methyl-3-(2-methylpropyl)-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
SMILESCC(C)Cn1c2ccc(OCC(=O)N3CCN(c4ccccn4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C35H37N7O3/c1-21(2)18-42-28-10-7-22(45-20-30(43)41-14-12-40(13-15-41)29-6-4-5-11-36-29)16-24(28)32-25-17-37-35(44)33(25)31-23(34(32)42)8-9-27-26(31)19-39(3)38-27/h4-7,10-11,16,19,21H,8-9,12-15,17-18,20H2,1-3H3,(H,37,44)
InChIKeyXBAIVJZXXJFOHT-UHFFFAOYSA-N
MW603.73 g/mol
LogP4.32
Rot. Bonds6

About 19-methyl-3-(2-methylpropyl)-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

19-methyl-3-(2-methylpropyl)-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 11238802) has the molecular formula C35H37N7O3 and a molecular weight of 603.73 g/mol. Its IUPAC name is 19-methyl-3-(2-methylpropyl)-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 Name19-methyl-3-(2-methylpropyl)-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 CID11238802
Molecular FormulaC35H37N7O3
Molecular Weight603.73 g/mol
Exact Mass603.30
IUPAC Name19-methyl-3-(2-methylpropyl)-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
SMILESCC(C)Cn1c2ccc(OCC(=O)N3CCN(c4ccccn4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3
InChIInChI=1S/C35H37N7O3/c1-21(2)18-42-28-10-7-22(45-20-30(43)41-14-12-40(13-15-41)29-6-4-5-11-36-29)16-24(28)32-25-17-37-35(44)33(25)31-23(34(32)42)8-9-27-26(31)19-39(3)38-27/h4-7,10-11,16,19,21H,8-9,12-15,17-18,20H2,1-3H3,(H,37,44)
InChIKeyXBAIVJZXXJFOHT-UHFFFAOYSA-N
XLogP4.32
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.73
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 19-methyl-3-(2-methylpropyl)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 19-methyl-3-(2-methylpropyl)-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 19-methyl-3-(2-methylpropyl)-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 11238802) is 19-methyl-3-(2-methylpropyl)-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 19-methyl-3-(2-methylpropyl)-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 19-methyl-3-(2-methylpropyl)-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 CC(C)Cn1c2ccc(OCC(=O)N3CCN(c4ccccn4)CC3)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3.
What is the InChIKey of 19-methyl-3-(2-methylpropyl)-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 XBAIVJZXXJFOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N7O3/c1-21(2)18-42-28-10-7-22(45-20-30(43)41-14-12-40(13-15-41)29-6-4-5-11-36-29)16-24(28)32-25-17-37-35(44)33(25)31-23(34(32)42)8-9-27-26(31)19-39(3)38-27/h4-7,10-11,16,19,21H,8-9,12-15,17-18,20H2,1-3H3,(H,37,44).
What are the key properties of 19-methyl-3-(2-methylpropyl)-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?
19-methyl-3-(2-methylpropyl)-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 603.73 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methyl-3-(2-methylpropyl)-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 11238802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).