7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one

C34H34N8O2 — CID 70998425

IUPAC7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one
SMILESCCn1c2ccc(OCC(=C3CC3)N3CCN(c4ncccn4)CC3)cc2c2c3c(c4c(c21)CCc1[nH]ncc1-4)C(=O)NC3
InChIInChI=1S/C34H34N8O2/c1-2-42-27-9-6-21(44-19-28(20-4-5-20)40-12-14-41(15-13-40)34-35-10-3-11-36-34)16-23(27)30-25-17-37-33(43)31(25)29-22(32(30)42)7-8-26-24(29)18-38-39-26/h3,6,9-11,16,18H,2,4-5,7-8,12-15,17,19H2,1H3,(H,37,43)(H,38,39)
InChIKeyATZORXFUMKJDCQ-UHFFFAOYSA-N
MW586.70 g/mol
LogP4.59
Rot. Bonds6

About 7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one

7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one (PubChem CID 70998425) has the molecular formula C34H34N8O2 and a molecular weight of 586.70 g/mol. Its IUPAC name is 7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one.

Molecular Properties

Compound Name7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one
PubChem CID70998425
Molecular FormulaC34H34N8O2
Molecular Weight586.70 g/mol
Exact Mass586.28
IUPAC Name7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one
SMILESCCn1c2ccc(OCC(=C3CC3)N3CCN(c4ncccn4)CC3)cc2c2c3c(c4c(c21)CCc1[nH]ncc1-4)C(=O)NC3
InChIInChI=1S/C34H34N8O2/c1-2-42-27-9-6-21(44-19-28(20-4-5-20)40-12-14-41(15-13-40)34-35-10-3-11-36-34)16-23(27)30-25-17-37-33(43)31(25)29-22(32(30)42)7-8-26-24(29)18-38-39-26/h3,6,9-11,16,18H,2,4-5,7-8,12-15,17,19H2,1H3,(H,37,43)(H,38,39)
InChIKeyATZORXFUMKJDCQ-UHFFFAOYSA-N
XLogP4.59
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.70
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one?
The IUPAC name of 7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one (CID 70998425) is 7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one.
What is the SMILES notation for 7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one?
The canonical SMILES for 7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one is CCn1c2ccc(OCC(=C3CC3)N3CCN(c4ncccn4)CC3)cc2c2c3c(c4c(c21)CCc1[nH]ncc1-4)C(=O)NC3.
What is the InChIKey of 7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one?
The InChIKey is ATZORXFUMKJDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O2/c1-2-42-27-9-6-21(44-19-28(20-4-5-20)40-12-14-41(15-13-40)34-35-10-3-11-36-34)16-23(27)30-25-17-37-33(43)31(25)29-22(32(30)42)7-8-26-24(29)18-38-39-26/h3,6,9-11,16,18H,2,4-5,7-8,12-15,17,19H2,1H3,(H,37,43)(H,38,39).
What are the key properties of 7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one?
7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one has a molecular weight of 586.70 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-cyclopropylidene-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]-3-ethyl-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(21),18-octaen-14-one is sourced from PubChem (CID 70998425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).