10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

C27H26N4O3 — CID 110075142

IUPAC10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
SMILESCN1CCN(Cc2cnc3ccccc3c2)CCOc2ccccc2Oc2ncccc2C1=O
InChIInChI=1S/C27H26N4O3/c1-30-13-14-31(19-20-17-21-7-2-3-9-23(21)29-18-20)15-16-33-24-10-4-5-11-25(24)34-26-22(27(30)32)8-6-12-28-26/h2-12,17-18H,13-16,19H2,1H3
InChIKeyWQWUVLONVGGLTO-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.39
Rot. Bonds2

About 10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (PubChem CID 110075142) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.

Molecular Properties

Compound Name10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
PubChem CID110075142
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
SMILESCN1CCN(Cc2cnc3ccccc3c2)CCOc2ccccc2Oc2ncccc2C1=O
InChIInChI=1S/C27H26N4O3/c1-30-13-14-31(19-20-17-21-7-2-3-9-23(21)29-18-20)15-16-33-24-10-4-5-11-25(24)34-26-22(27(30)32)8-6-12-28-26/h2-12,17-18H,13-16,19H2,1H3
InChIKeyWQWUVLONVGGLTO-UHFFFAOYSA-N
XLogP4.39
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one with MolForge

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Related Compounds

10-methyl-13-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110075599
13-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110066639
10-ethyl-13-[(3-fluorophenyl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110068104
13-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110070745
13-[(1-cyclopentylindol-3-yl)methyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110066663
13-[2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110070732
10-ethyl-13-[(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110075753
13-[(2,4-dimethylphenyl)methyl]-10-ethyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110068098
13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110070752
13-(4-ethylthiadiazole-5-carbonyl)-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110065748
13-[3-(2-methoxy-N-methylanilino)propanoyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
CID 110065756
7-(morpholin-4-ylmethyl)-4-(quinolin-6-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 126465228

Frequently Asked Questions

What is the IUPAC name of 10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The IUPAC name of 10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (CID 110075142) is 10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.
What is the SMILES notation for 10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The canonical SMILES for 10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is CN1CCN(Cc2cnc3ccccc3c2)CCOc2ccccc2Oc2ncccc2C1=O.
What is the InChIKey of 10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
The InChIKey is WQWUVLONVGGLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-30-13-14-31(19-20-17-21-7-2-3-9-23(21)29-18-20)15-16-33-24-10-4-5-11-25(24)34-26-22(27(30)32)8-6-12-28-26/h2-12,17-18H,13-16,19H2,1H3.
What are the key properties of 10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?
10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one has a molecular weight of 454.53 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-13-(quinolin-3-ylmethyl)-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is sourced from PubChem (CID 110075142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).