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

C29H33N5O4 — CID 131974088

IUPAC6-[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
SMILESc1cc(N2CCN(C3COC3)CC2)c2cc1Nc1ncc3c(n1)-c1cc(ccc1CC3)OCCOCCO2
InChIInChI=1S/C29H33N5O4/c1-2-21-17-30-29-31-22-4-6-26(34-9-7-33(8-10-34)23-18-36-19-23)27(15-22)38-14-12-35-11-13-37-24-5-3-20(1)25(16-24)28(21)32-29/h3-6,15-17,23H,1-2,7-14,18-19H2,(H,30,31,32)
InChIKeyAWXMYSNJCJYHBR-UHFFFAOYSA-N
MW515.61 g/mol
LogP3.29
Rot. Bonds2

About 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

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 (PubChem CID 131974088) has the molecular formula C29H33N5O4 and a molecular weight of 515.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID131974088
Molecular FormulaC29H33N5O4
Molecular Weight515.61 g/mol
Exact Mass515.25
IUPAC Name6-[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
SMILESc1cc(N2CCN(C3COC3)CC2)c2cc1Nc1ncc3c(n1)-c1cc(ccc1CC3)OCCOCCO2
InChIInChI=1S/C29H33N5O4/c1-2-21-17-30-29-31-22-4-6-26(34-9-7-33(8-10-34)23-18-36-19-23)27(15-22)38-14-12-35-11-13-37-24-5-3-20(1)25(16-24)28(21)32-29/h3-6,15-17,23H,1-2,7-14,18-19H2,(H,30,31,32)
InChIKeyAWXMYSNJCJYHBR-UHFFFAOYSA-N
XLogP3.29
TPSA81.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.61
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
11-[4-(cyclopropylmethyl)piperazin-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 118930341
11-(4-propan-2-ylpiperazin-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 118930334
N',N'-diethyl-N-methyl-N-(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-nonaen-11-yl)ethane-1,2-diamine;N,N-dimethyl-3-[4-(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-nonaen-11-yl)piperazin-1-yl]propan-1-amine;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;11-(4-morpholin-4-ylpiperidin-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;N,N,N'-trimethyl-N'-(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-nonaen-11-yl)propane-1,3-diamine
CID 161298312
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-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
2-[3-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]anilino]-6,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-7-one
CID 175704639
(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
(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
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-11-carboxylic acid
CID 118930345
5-[4-(oxetan-3-yl)piperazin-1-yl]-1,2,3,4-tetrahydroisoquinoline
CID 146398294

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc(N2CCN(C3COC3)CC2)c2cc1Nc1ncc3c(n1)-c1cc(ccc1CC3)OCCOCCO2.
What is the InChIKey of 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?
The InChIKey is AWXMYSNJCJYHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4/c1-2-21-17-30-29-31-22-4-6-26(34-9-7-33(8-10-34)23-18-36-19-23)27(15-22)38-14-12-35-11-13-37-24-5-3-20(1)25(16-24)28(21)32-29/h3-6,15-17,23H,1-2,7-14,18-19H2,(H,30,31,32).
What are the key properties of 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?
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 has a molecular weight of 515.61 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131974088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).