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

C28H32N4O5 — CID 110065756

IUPAC13-[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
SMILESCOc1ccccc1N(C)CCC(=O)N1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1
InChIInChI=1S/C28H32N4O5/c1-30(22-10-4-5-11-23(22)35-3)16-14-26(33)32-18-17-31(2)28(34)21-9-8-15-29-27(21)37-25-13-7-6-12-24(25)36-20-19-32/h4-13,15H,14,16-20H2,1-3H3
InChIKeyTVZNIEAFRCXTAP-UHFFFAOYSA-N
MW504.59 g/mol
LogP3.70
Rot. Bonds5

About 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

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 (PubChem CID 110065756) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name13-[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
PubChem CID110065756
Molecular FormulaC28H32N4O5
Molecular Weight504.59 g/mol
Exact Mass504.24
IUPAC Name13-[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
SMILESCOc1ccccc1N(C)CCC(=O)N1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1
InChIInChI=1S/C28H32N4O5/c1-30(22-10-4-5-11-23(22)35-3)16-14-26(33)32-18-17-31(2)28(34)21-9-8-15-29-27(21)37-25-13-7-6-12-24(25)36-20-19-32/h4-13,15H,14,16-20H2,1-3H3
InChIKeyTVZNIEAFRCXTAP-UHFFFAOYSA-N
XLogP3.70
TPSA84.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.59
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1N(C)CCC(=O)N1CCOc2ccccc2Oc2ncccc2C(=O)N(C)CC1.
What is the InChIKey of 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?
The InChIKey is TVZNIEAFRCXTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-30(22-10-4-5-11-23(22)35-3)16-14-26(33)32-18-17-31(2)28(34)21-9-8-15-29-27(21)37-25-13-7-6-12-24(25)36-20-19-32/h4-13,15H,14,16-20H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 504.59 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 110065756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).