(12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

C34H37N9O5S — CID 146338366

IUPAC(12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
SMILESCS(=O)(=O)CCN1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1
InChIInChI=1S/C34H37N9O5S/c1-49(46,47)19-18-39-15-11-25(12-16-39)40-17-10-23-20-24(6-7-27(23)40)36-34-35-21-26-31(38-34)43-29-9-8-28-32(37-29)41(30(44)22-48-28)13-4-2-3-5-14-42(43)33(26)45/h3,5-10,17,20-21,25H,2,4,11-16,18-19,22H2,1H3,(H,35,36,38)/b5-3-
InChIKeyFZTOKXLWPJYLSA-HYXAFXHYSA-N
MW683.80 g/mol
LogP3.43
Rot. Bonds6

About (12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

(12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (PubChem CID 146338366) has the molecular formula C34H37N9O5S and a molecular weight of 683.80 g/mol. Its IUPAC name is (12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

Molecular Properties

Compound Name(12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
PubChem CID146338366
Molecular FormulaC34H37N9O5S
Molecular Weight683.80 g/mol
Exact Mass683.26
IUPAC Name(12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
SMILESCS(=O)(=O)CCN1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1
InChIInChI=1S/C34H37N9O5S/c1-49(46,47)19-18-39-15-11-25(12-16-39)40-17-10-23-20-24(6-7-27(23)40)36-34-35-21-26-31(38-34)43-29-9-8-28-32(37-29)41(30(44)22-48-28)13-4-2-3-5-14-42(43)33(26)45/h3,5-10,17,20-21,25H,2,4,11-16,18-19,22H2,1H3,(H,35,36,38)/b5-3-
InChIKeyFZTOKXLWPJYLSA-HYXAFXHYSA-N
XLogP3.43
TPSA149.48 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.80
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The IUPAC name of (12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (CID 146338366) is (12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.
What is the SMILES notation for (12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The canonical SMILES for (12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is CS(=O)(=O)CCN1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)CC1.
What is the InChIKey of (12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
The InChIKey is FZTOKXLWPJYLSA-HYXAFXHYSA-N. The full InChI is InChI=1S/C34H37N9O5S/c1-49(46,47)19-18-39-15-11-25(12-16-39)40-17-10-23-20-24(6-7-27(23)40)36-34-35-21-26-31(38-34)43-29-9-8-28-32(37-29)41(30(44)22-48-28)13-4-2-3-5-14-42(43)33(26)45/h3,5-10,17,20-21,25H,2,4,11-16,18-19,22H2,1H3,(H,35,36,38)/b5-3-.
What are the key properties of (12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?
(12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione has a molecular weight of 683.80 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[[1-[1-(2-methylsulfonylethyl)piperidin-4-yl]indol-5-yl]amino]-20-oxa-2,4,6,10,17,24-hexazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is sourced from PubChem (CID 146338366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).