16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione

C26H29N7O3 — CID 171547163

IUPAC16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione
SMILESC#Cc1cc(=O)n2c3nc(ncc13)Nc1ccc(N3CCN(CCOC)CC3)c(c1)NC(=O)CCC2
InChIInChI=1S/C26H29N7O3/c1-3-18-15-24(35)33-8-4-5-23(34)29-21-16-19(28-26-27-17-20(18)25(33)30-26)6-7-22(21)32-11-9-31(10-12-32)13-14-36-2/h1,6-7,15-17H,4-5,8-14H2,2H3,(H,29,34)(H,27,28,30)
InChIKeyNZMOANYCLYTEJD-UHFFFAOYSA-N
MW487.56 g/mol
LogP2.02
Rot. Bonds4

About 16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione

16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione (PubChem CID 171547163) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is 16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione.

Molecular Properties

Compound Name16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione
PubChem CID171547163
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC Name16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione
SMILESC#Cc1cc(=O)n2c3nc(ncc13)Nc1ccc(N3CCN(CCOC)CC3)c(c1)NC(=O)CCC2
InChIInChI=1S/C26H29N7O3/c1-3-18-15-24(35)33-8-4-5-23(34)29-21-16-19(28-26-27-17-20(18)25(33)30-26)6-7-22(21)32-11-9-31(10-12-32)13-14-36-2/h1,6-7,15-17H,4-5,8-14H2,2H3,(H,29,34)(H,27,28,30)
InChIKeyNZMOANYCLYTEJD-UHFFFAOYSA-N
XLogP2.02
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione with MolForge

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Related Compounds

16-ethynyl-6-(4-methyl-1,4-diazepan-1-yl)-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione
CID 171547250
17-ethynyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,14,20,21-tetrazatetracyclo[12.6.2.13,7.018,22]tricosa-1(20),3(23),4,6,16,18,21-heptaen-15-one
CID 171546906
16-ethynyl-6-(4-methylpiperazin-1-yl)-2,10,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-11,14-dione
CID 171546903
16-ethynyl-15-methyl-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,19,20-tetrazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaen-14-one
CID 171546692
8-cyclopentyl-2-[4-(2-methoxyethyl)piperazin-1-yl]-5-methylpyrido[2,3-d]pyrimidin-7-one
CID 171337934
5-ethynyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]-8-phenylpyrido[2,3-d]pyrimidin-7-one
CID 171547091
2-[5-[[5-ethynyl-8-[2-(methylamino)ethyl]-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-2-(4-methylpiperazin-1-yl)phenyl]acetaldehyde
CID 171547389
4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylaniline
CID 66617388
3-[4-(2-methoxyethyl)piperazin-1-yl]-1H-pyridazin-6-one
CID 121205962
1-[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)piperazine
CID 23540082
4-acetyl-2-[4-(2-methoxyethyl)piperazin-1-yl]benzonitrile
CID 133466286
6-chloro-10-methoxy-17-(4-methylpiperazin-1-yl)-2,4,8,22-tetrazatetracyclo[14.3.1.13,7.19,13]docosa-1(20),3,5,7(22),9,11,13(21),16,18-nonaene
CID 56946623

Frequently Asked Questions

What is the IUPAC name of 16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione?
The IUPAC name of 16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione (CID 171547163) is 16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione.
What is the SMILES notation for 16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione?
The canonical SMILES for 16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione is C#Cc1cc(=O)n2c3nc(ncc13)Nc1ccc(N3CCN(CCOC)CC3)c(c1)NC(=O)CCC2.
What is the InChIKey of 16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione?
The InChIKey is NZMOANYCLYTEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-3-18-15-24(35)33-8-4-5-23(34)29-21-16-19(28-26-27-17-20(18)25(33)30-26)6-7-22(21)32-11-9-31(10-12-32)13-14-36-2/h1,6-7,15-17H,4-5,8-14H2,2H3,(H,29,34)(H,27,28,30).
What are the key properties of 16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione?
16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione has a molecular weight of 487.56 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-ethynyl-6-[4-(2-methoxyethyl)piperazin-1-yl]-2,8,13,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,15,17,20-heptaene-9,14-dione is sourced from PubChem (CID 171547163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).