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

C25H28N6O2 — CID 171546906

IUPAC17-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
SMILESC#Cc1cc(=O)n2c3nc(ncc13)Nc1ccc(N3CCN(C)CC3)c(c1)OCCCCC2
InChIInChI=1S/C25H28N6O2/c1-3-18-15-23(32)31-9-5-4-6-14-33-22-16-19(27-25-26-17-20(18)24(31)28-25)7-8-21(22)30-12-10-29(2)11-13-30/h1,7-8,15-17H,4-6,9-14H2,2H3,(H,26,27,28)
InChIKeyIZRBXCIEBMPJTD-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.83
Rot. Bonds1

About 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

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 (PubChem CID 171546906) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-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
PubChem CID171546906
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name17-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
SMILESC#Cc1cc(=O)n2c3nc(ncc13)Nc1ccc(N3CCN(C)CC3)c(c1)OCCCCC2
InChIInChI=1S/C25H28N6O2/c1-3-18-15-23(32)31-9-5-4-6-14-33-22-16-19(27-25-26-17-20(18)24(31)28-25)7-8-21(22)30-12-10-29(2)11-13-30/h1,7-8,15-17H,4-6,9-14H2,2H3,(H,26,27,28)
InChIKeyIZRBXCIEBMPJTD-UHFFFAOYSA-N
XLogP2.83
TPSA75.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1cc(=O)n2c3nc(ncc13)Nc1ccc(N3CCN(C)CC3)c(c1)OCCCCC2.
What is the InChIKey of 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?
The InChIKey is IZRBXCIEBMPJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-3-18-15-23(32)31-9-5-4-6-14-33-22-16-19(27-25-26-17-20(18)24(31)28-25)7-8-21(22)30-12-10-29(2)11-13-30/h1,7-8,15-17H,4-6,9-14H2,2H3,(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 444.54 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171546906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).