3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C32H29N3O2 — CID 146048755

IUPAC3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESCc1coc2c3ccc4c(c3c3nc(-c5cc6cccc7c6n(c5=O)CCC7)[nH]c3c12)CCCC4(C)C
InChIInChI=1S/C32H29N3O2/c1-17-16-37-29-21-11-12-23-20(10-5-13-32(23,2)3)25(21)27-26(24(17)29)33-30(34-27)22-15-19-8-4-7-18-9-6-14-35(28(18)19)31(22)36/h4,7-8,11-12,15-16H,5-6,9-10,13-14H2,1-3H3,(H,33,34)
InChIKeyCDJFXJIOLSBREP-UHFFFAOYSA-N
MW487.60 g/mol
LogP7.31
Rot. Bonds1

About 3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 146048755) has the molecular formula C32H29N3O2 and a molecular weight of 487.60 g/mol. Its IUPAC name is 3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

Compound Name3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
PubChem CID146048755
Molecular FormulaC32H29N3O2
Molecular Weight487.60 g/mol
Exact Mass487.23
IUPAC Name3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
SMILESCc1coc2c3ccc4c(c3c3nc(-c5cc6cccc7c6n(c5=O)CCC7)[nH]c3c12)CCCC4(C)C
InChIInChI=1S/C32H29N3O2/c1-17-16-37-29-21-11-12-23-20(10-5-13-32(23,2)3)25(21)27-26(24(17)29)33-30(34-27)22-15-19-8-4-7-18-9-6-14-35(28(18)19)31(22)36/h4,7-8,11-12,15-16H,5-6,9-10,13-14H2,1-3H3,(H,33,34)
InChIKeyCDJFXJIOLSBREP-UHFFFAOYSA-N
XLogP7.31
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.60
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The IUPAC name of 3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 146048755) is 3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.
What is the SMILES notation for 3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The canonical SMILES for 3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is Cc1coc2c3ccc4c(c3c3nc(-c5cc6cccc7c6n(c5=O)CCC7)[nH]c3c12)CCCC4(C)C.
What is the InChIKey of 3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
The InChIKey is CDJFXJIOLSBREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O2/c1-17-16-37-29-21-11-12-23-20(10-5-13-32(23,2)3)25(21)27-26(24(17)29)33-30(34-27)22-15-19-8-4-7-18-9-6-14-35(28(18)19)31(22)36/h4,7-8,11-12,15-16H,5-6,9-10,13-14H2,1-3H3,(H,33,34).
What are the key properties of 3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?
3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 487.60 g/mol, XLogP of 7.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,17,17-trimethyl-3-oxa-8,10-diazapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),4,7(11),9,13(18),19-heptaen-9-yl)-1-azatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 146048755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).