(12Z)-5-[[1-(1-methylpyrrolidin-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

C31H31N9O3 — CID 146338163

IUPAC(12Z)-5-[[1-(1-methylpyrrolidin-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
SMILESCN1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)C1
InChIInChI=1S/C31H31N9O3/c1-36-14-11-22(18-36)37-15-10-20-16-21(6-7-24(20)37)33-31-32-17-23-28(35-31)40-26-9-8-25-29(34-26)38(27(41)19-43-25)12-4-2-3-5-13-39(40)30(23)42/h3,5-10,15-17,22H,2,4,11-14,18-19H2,1H3,(H,32,33,35)/b5-3-
InChIKeyUGOVRAISRZUKQY-HYXAFXHYSA-N
MW577.65 g/mol
LogP3.63
Rot. Bonds3

About (12Z)-5-[[1-(1-methylpyrrolidin-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-methylpyrrolidin-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 146338163) has the molecular formula C31H31N9O3 and a molecular weight of 577.65 g/mol. Its IUPAC name is (12Z)-5-[[1-(1-methylpyrrolidin-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-methylpyrrolidin-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 CID146338163
Molecular FormulaC31H31N9O3
Molecular Weight577.65 g/mol
Exact Mass577.25
IUPAC Name(12Z)-5-[[1-(1-methylpyrrolidin-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
SMILESCN1CCC(n2ccc3cc(Nc4ncc5c(=O)n6n(c5n4)-c4ccc5c(n4)N(CCC/C=C\C6)C(=O)CO5)ccc32)C1
InChIInChI=1S/C31H31N9O3/c1-36-14-11-22(18-36)37-15-10-20-16-21(6-7-24(20)37)33-31-32-17-23-28(35-31)40-26-9-8-25-29(34-26)38(27(41)19-43-25)12-4-2-3-5-13-39(40)30(23)42/h3,5-10,15-17,22H,2,4,11-14,18-19H2,1H3,(H,32,33,35)/b5-3-
InChIKeyUGOVRAISRZUKQY-HYXAFXHYSA-N
XLogP3.63
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.65
LogP ≤ 53.63
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-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-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 146338163) is (12Z)-5-[[1-(1-methylpyrrolidin-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-methylpyrrolidin-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-methylpyrrolidin-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 CN1CCC(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-methylpyrrolidin-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 UGOVRAISRZUKQY-HYXAFXHYSA-N. The full InChI is InChI=1S/C31H31N9O3/c1-36-14-11-22(18-36)37-15-10-20-16-21(6-7-24(20)37)33-31-32-17-23-28(35-31)40-26-9-8-25-29(34-26)38(27(41)19-43-25)12-4-2-3-5-13-39(40)30(23)42/h3,5-10,15-17,22H,2,4,11-14,18-19H2,1H3,(H,32,33,35)/b5-3-.
What are the key properties of (12Z)-5-[[1-(1-methylpyrrolidin-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-methylpyrrolidin-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 577.65 g/mol, XLogP of 3.63, 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-methylpyrrolidin-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 146338163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).