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

C25H28N6O2 — CID 171546692

IUPAC16-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
SMILESC#Cc1c(C)c(=O)n2c3nc(ncc13)Nc1ccc(N3CCN(C)CC3)c(c1)OCCCC2
InChIInChI=1S/C25H28N6O2/c1-4-19-17(2)24(32)31-9-5-6-14-33-22-15-18(27-25-26-16-20(19)23(31)28-25)7-8-21(22)30-12-10-29(3)11-13-30/h1,7-8,15-16H,5-6,9-14H2,2-3H3,(H,26,27,28)
InChIKeyQRDGMCCROHPQTL-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.75
Rot. Bonds1

About 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

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 (PubChem CID 171546692) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-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
PubChem CID171546692
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name16-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
SMILESC#Cc1c(C)c(=O)n2c3nc(ncc13)Nc1ccc(N3CCN(C)CC3)c(c1)OCCCC2
InChIInChI=1S/C25H28N6O2/c1-4-19-17(2)24(32)31-9-5-6-14-33-22-15-18(27-25-26-16-20(19)23(31)28-25)7-8-21(22)30-12-10-29(3)11-13-30/h1,7-8,15-16H,5-6,9-14H2,2-3H3,(H,26,27,28)
InChIKeyQRDGMCCROHPQTL-UHFFFAOYSA-N
XLogP2.75
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 ≤ 52.75
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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Related Compounds

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-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
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-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
5-ethynyl-6,8-dimethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 171546997
(10Z)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one
CID 157164504
(10E)-15-(2-chloro-6-methylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10Z)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;(10E)-15-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,10,17,20-heptaen-14-one;15-(2,6-dimethylphenyl)-8-oxa-2,13,15,19,20-pentazatetracyclo[11.6.2.13,7.017,21]docosa-1(19),3(22),4,6,17,20-hexaen-14-one
CID 159130546
(3R,4S,6R,8R,25S)-22-fluoro-9-methyl-14-(4-methylpiperazin-1-yl)-12-oxa-2,9,18,20,23-pentazapentacyclo[17.3.1.13,6.113,17.04,8]pentacosa-1(23),13,15,17(24),19,21-hexaene-25-carboxamide
CID 45278583
6-chloro-4,15-dimethyl-8-oxa-2,13,15,18,19-pentazatetracyclo[11.5.2.13,7.016,20]henicosa-1(18),3(21),4,6,16,19-hexaen-14-one
CID 163698293
6-[4-(oxetan-3-yl)piperazin-1-yl]-8,11,14-trioxa-2,23,24-triazapentacyclo[13.8.4.13,7.018,26.021,25]octacosa-1(23),3(28),4,6,15(27),16,18(26),21,24-nonaene
CID 131974088
11-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-13,16,19-trioxa-5,7,26-triazatetracyclo[18.3.1.12,6.18,12]hexacosa-1(24),2(26),3,5,8(25),9,11,20,22-nonaene
CID 118930337
5-ethynyl-6-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(pyridin-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 171547047

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#Cc1c(C)c(=O)n2c3nc(ncc13)Nc1ccc(N3CCN(C)CC3)c(c1)OCCCC2.
What is the InChIKey of 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?
The InChIKey is QRDGMCCROHPQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-4-19-17(2)24(32)31-9-5-6-14-33-22-15-18(27-25-26-16-20(19)23(31)28-25)7-8-21(22)30-12-10-29(3)11-13-30/h1,7-8,15-16H,5-6,9-14H2,2-3H3,(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 444.54 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171546692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).