3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione

C31H36N4O5 — CID 155492863

IUPAC3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione
SMILESCOc1cc2cc(c1OC)-c1ccc3c(c1)C(CCO3)NC(=O)CCN(Cc1cccnc1)CCNC(=O)CC2
InChIInChI=1S/C31H36N4O5/c1-38-28-17-21-5-8-29(36)33-12-14-35(20-22-4-3-11-32-19-22)13-9-30(37)34-26-10-15-40-27-7-6-23(18-25(26)27)24(16-21)31(28)39-2/h3-4,6-7,11,16-19,26H,5,8-10,12-15,20H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyOOMJWNBMHJITRW-UHFFFAOYSA-N
MW544.65 g/mol
LogP3.66
Rot. Bonds4

About 3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione

3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione (PubChem CID 155492863) has the molecular formula C31H36N4O5 and a molecular weight of 544.65 g/mol. Its IUPAC name is 3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione.

Molecular Properties

Compound Name3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione
PubChem CID155492863
Molecular FormulaC31H36N4O5
Molecular Weight544.65 g/mol
Exact Mass544.27
IUPAC Name3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione
SMILESCOc1cc2cc(c1OC)-c1ccc3c(c1)C(CCO3)NC(=O)CCN(Cc1cccnc1)CCNC(=O)CC2
InChIInChI=1S/C31H36N4O5/c1-38-28-17-21-5-8-29(36)33-12-14-35(20-22-4-3-11-32-19-22)13-9-30(37)34-26-10-15-40-27-7-6-23(18-25(26)27)24(16-21)31(28)39-2/h3-4,6-7,11,16-19,26H,5,8-10,12-15,20H2,1-2H3,(H,33,36)(H,34,37)
InChIKeyOOMJWNBMHJITRW-UHFFFAOYSA-N
XLogP3.66
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione with MolForge

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Related Compounds

3,4-dimethoxy-13-[(1-methylpyrazol-4-yl)methyl]-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione;formic acid
CID 155972062
(14R,17S)-14-benzyl-22,23-dimethoxy-17-methyl-9-(pyridin-3-ylmethyl)-2-oxa-6,9,12,15,18-pentazabicyclo[18.2.2]tetracosa-1(22),20,23-triene-7,13,16,19-tetrone
CID 154822233
9-[4-[(2-methoxyphenyl)methyl]piperazine-1-carbonyl]-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199622
N-[(2-methoxyphenyl)methyl]-4-oxo-1-(pyridin-3-ylmethyl)-1,5-diazacycloundecane-8-carboxamide
CID 110199568
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1,4-diazepan-5-one
CID 106785491
1-(pyridin-3-ylmethyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1H-pyrazol-4-yl]methyl]piperazine
CID 30723108
4-pyridin-3-yl-2-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136816113
1-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]-1,4-diazepan-5-one
CID 75439270
5,6-dimethoxy-2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 14553670
2-pyridin-3-yl-4-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136797457
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione?
The IUPAC name of 3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione (CID 155492863) is 3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione.
What is the SMILES notation for 3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione?
The canonical SMILES for 3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione is COc1cc2cc(c1OC)-c1ccc3c(c1)C(CCO3)NC(=O)CCN(Cc1cccnc1)CCNC(=O)CC2.
What is the InChIKey of 3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione?
The InChIKey is OOMJWNBMHJITRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5/c1-38-28-17-21-5-8-29(36)33-12-14-35(20-22-4-3-11-32-19-22)13-9-30(37)34-26-10-15-40-27-7-6-23(18-25(26)27)24(16-21)31(28)39-2/h3-4,6-7,11,16-19,26H,5,8-10,12-15,20H2,1-2H3,(H,33,36)(H,34,37).
What are the key properties of 3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione?
3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione has a molecular weight of 544.65 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-13-(pyridin-3-ylmethyl)-21-oxa-10,13,17-triazatetracyclo[16.6.2.12,6.022,26]heptacosa-1(25),2,4,6(27),22(26),23-hexaene-9,16-dione is sourced from PubChem (CID 155492863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).