12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one

C33H36N4O4 — CID 110071290

IUPAC12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1
InChIInChI=1S/C33H36N4O4/c38-31(26-9-10-29-25(22-26)11-16-35-29)36-17-4-3-12-33(24-41-27-6-5-15-34-23-27)13-18-37(19-14-33)32(39)28-7-1-2-8-30(28)40-21-20-36/h1-2,5-11,15-16,22-23,35H,3-4,12-14,17-21,24H2
InChIKeyDIAVSSWWCIQEHQ-UHFFFAOYSA-N
MW552.68 g/mol
LogP5.57
Rot. Bonds4

About 12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one

12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (PubChem CID 110071290) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.

Molecular Properties

Compound Name12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
PubChem CID110071290
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
SMILESO=C(c1ccc2[nH]ccc2c1)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1
InChIInChI=1S/C33H36N4O4/c38-31(26-9-10-29-25(22-26)11-16-35-29)36-17-4-3-12-33(24-41-27-6-5-15-34-23-27)13-18-37(19-14-33)32(39)28-7-1-2-8-30(28)40-21-20-36/h1-2,5-11,15-16,22-23,35H,3-4,12-14,17-21,24H2
InChIKeyDIAVSSWWCIQEHQ-UHFFFAOYSA-N
XLogP5.57
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The IUPAC name of 12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (CID 110071290) is 12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.
What is the SMILES notation for 12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The canonical SMILES for 12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is O=C(c1ccc2[nH]ccc2c1)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1.
What is the InChIKey of 12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
The InChIKey is DIAVSSWWCIQEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c38-31(26-9-10-29-25(22-26)11-16-35-29)36-17-4-3-12-33(24-41-27-6-5-15-34-23-27)13-18-37(19-14-33)32(39)28-7-1-2-8-30(28)40-21-20-36/h1-2,5-11,15-16,22-23,35H,3-4,12-14,17-21,24H2.
What are the key properties of 12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?
12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one has a molecular weight of 552.68 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1H-indole-5-carbonyl)-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is sourced from PubChem (CID 110071290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).