2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

C27H26ClN3O4 — CID 59767077

IUPAC2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1C2Cc3c([nH]c4ccc(Cl)cc34)C(c3ccc4c(c3)OCO4)N2C(=O)CN1C1CCCCC1
InChIInChI=1S/C27H26ClN3O4/c28-16-7-8-20-18(11-16)19-12-21-27(33)30(17-4-2-1-3-5-17)13-24(32)31(21)26(25(19)29-20)15-6-9-22-23(10-15)35-14-34-22/h6-11,17,21,26,29H,1-5,12-14H2
InChIKeyMYBIANNWRZHTBH-UHFFFAOYSA-N
MW491.98 g/mol
LogP4.57
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (PubChem CID 59767077) has the molecular formula C27H26ClN3O4 and a molecular weight of 491.98 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
PubChem CID59767077
Molecular FormulaC27H26ClN3O4
Molecular Weight491.98 g/mol
Exact Mass491.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
SMILESO=C1C2Cc3c([nH]c4ccc(Cl)cc34)C(c3ccc4c(c3)OCO4)N2C(=O)CN1C1CCCCC1
InChIInChI=1S/C27H26ClN3O4/c28-16-7-8-20-18(11-16)19-12-21-27(33)30(17-4-2-1-3-5-17)13-24(32)31(21)26(25(19)29-20)15-6-9-22-23(10-15)35-14-34-22/h6-11,17,21,26,29H,1-5,12-14H2
InChIKeyMYBIANNWRZHTBH-UHFFFAOYSA-N
XLogP4.57
TPSA74.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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CID 3537420
(2S,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3S)-1-benzylpyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-[(2-chlorophenyl)methyl]pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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(2S,8R)-2-(1,3-benzodioxol-5-yl)-13-bromo-6-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(1-benzylpiperidin-4-yl)-14-fluoro-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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2-[4-[(8S)-2-(1,3-benzodioxol-5-yl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl]piperidin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 122457022
6-cycloheptyl-2-(3-methoxyphenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 3803520
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CID 22941405
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CID 20806844
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-(oxolan-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 10298182
(2R,8R)-6-[(3S)-1-[[4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]phenyl]methyl]pyrrolidin-3-yl]-2-(1,3-benzodioxol-5-yl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 24951556
(2R,8R)-2-(1,3-benzodioxol-5-yl)-6-[(3R)-1-(pyrazin-2-ylmethyl)pyrrolidin-3-yl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione (CID 59767077) is 2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is O=C1C2Cc3c([nH]c4ccc(Cl)cc34)C(c3ccc4c(c3)OCO4)N2C(=O)CN1C1CCCCC1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
The InChIKey is MYBIANNWRZHTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O4/c28-16-7-8-20-18(11-16)19-12-21-27(33)30(17-4-2-1-3-5-17)13-24(32)31(21)26(25(19)29-20)15-6-9-22-23(10-15)35-14-34-22/h6-11,17,21,26,29H,1-5,12-14H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione?
2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione has a molecular weight of 491.98 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-13-chloro-6-cyclohexyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione is sourced from PubChem (CID 59767077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).