(12Z)-5-[[1-(1-methylpiperidin-3-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

C32H33N9O3 — CID 146338391

IUPAC(12Z)-5-[[1-(1-methylpiperidin-3-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
SMILESCN1CCCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)C1
InChIInChI=1S/C32H33N9O3/c1-37-13-6-7-23(19-37)38-16-12-21-17-22(8-9-25(21)38)34-32-33-18-24-29(36-32)41-27-11-10-26-30(35-27)39(28(42)20-44-26)14-4-2-3-5-15-40(41)31(24)43/h3,5,8-12,16-18,23H,2,4,6-7,13-15,19-20H2,1H3,(H,33,34,36)/b5-3-
InChIKeyWNKWFGWBKSJLQY-HYXAFXHYSA-N
MW591.68 g/mol
LogP4.02
Rot. Bonds3

About (12Z)-5-[[1-(1-methylpiperidin-3-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-methylpiperidin-3-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 146338391) has the molecular formula C32H33N9O3 and a molecular weight of 591.68 g/mol. Its IUPAC name is (12Z)-5-[[1-(1-methylpiperidin-3-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-methylpiperidin-3-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 CID146338391
Molecular FormulaC32H33N9O3
Molecular Weight591.68 g/mol
Exact Mass591.27
IUPAC Name(12Z)-5-[[1-(1-methylpiperidin-3-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
SMILESCN1CCCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)C1
InChIInChI=1S/C32H33N9O3/c1-37-13-6-7-23(19-37)38-16-12-21-17-22(8-9-25(21)38)34-32-33-18-24-29(36-32)41-27-11-10-26-30(35-27)39(28(42)20-44-26)14-4-2-3-5-15-40(41)31(24)43/h3,5,8-12,16-18,23H,2,4,6-7,13-15,19-20H2,1H3,(H,33,34,36)/b5-3-
InChIKeyWNKWFGWBKSJLQY-HYXAFXHYSA-N
XLogP4.02
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.68
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (12Z)-5-[[1-(1-methylpiperidin-3-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-methylpiperidin-3-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-methylpiperidin-3-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 146338391) is (12Z)-5-[[1-(1-methylpiperidin-3-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-methylpiperidin-3-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-methylpiperidin-3-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 CN1CCCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)C1.
What is the InChIKey of (12Z)-5-[[1-(1-methylpiperidin-3-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 WNKWFGWBKSJLQY-HYXAFXHYSA-N. The full InChI is InChI=1S/C32H33N9O3/c1-37-13-6-7-23(19-37)38-16-12-21-17-22(8-9-25(21)38)34-32-33-18-24-29(36-32)41-27-11-10-26-30(35-27)39(28(42)20-44-26)14-4-2-3-5-15-40(41)31(24)43/h3,5,8-12,16-18,23H,2,4,6-7,13-15,19-20H2,1H3,(H,33,34,36)/b5-3-.
What are the key properties of (12Z)-5-[[1-(1-methylpiperidin-3-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-methylpiperidin-3-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 591.68 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-5-[[1-(1-methylpiperidin-3-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 146338391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).