2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide

C27H31N3O4 — CID 110070940

IUPAC2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CN2CCCCCOc3ccccc3Oc3ncccc3C2)c1
InChIInChI=1S/C27H31N3O4/c1-32-23-11-7-9-21(17-23)18-29-26(31)20-30-15-5-2-6-16-33-24-12-3-4-13-25(24)34-27-22(19-30)10-8-14-28-27/h3-4,7-14,17H,2,5-6,15-16,18-20H2,1H3,(H,29,31)
InChIKeyALLBAEMDFFTTQG-UHFFFAOYSA-N
MW461.56 g/mol
LogP4.56
Rot. Bonds5

About 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide

2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide (PubChem CID 110070940) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide
PubChem CID110070940
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide
SMILESCOc1cccc(CNC(=O)CN2CCCCCOc3ccccc3Oc3ncccc3C2)c1
InChIInChI=1S/C27H31N3O4/c1-32-23-11-7-9-21(17-23)18-29-26(31)20-30-15-5-2-6-16-33-24-12-3-4-13-25(24)34-27-22(19-30)10-8-14-28-27/h3-4,7-14,17H,2,5-6,15-16,18-20H2,1H3,(H,29,31)
InChIKeyALLBAEMDFFTTQG-UHFFFAOYSA-N
XLogP4.56
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 110070929
2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-(3-methoxyphenyl)acetamide
CID 110070910
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 110071059
2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[2-(methoxymethyl)phenyl]methyl]acetamide
CID 110070925
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
CID 175657154
N-(cyclopropylmethyl)-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)acetamide
CID 175654818
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 110071119
N-cyclopentyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)acetamide
CID 110071121
N-benzyl-2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-methylacetamide
CID 110071117
2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-(3-methoxyphenyl)acetamide
CID 110070994
2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]acetamide
CID 110071085
2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide
CID 110071007

Frequently Asked Questions

What is the IUPAC name of 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide (CID 110070940) is 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide is COc1cccc(CNC(=O)CN2CCCCCOc3ccccc3Oc3ncccc3C2)c1.
What is the InChIKey of 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
The InChIKey is ALLBAEMDFFTTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-32-23-11-7-9-21(17-23)18-29-26(31)20-30-15-5-2-6-16-33-24-12-3-4-13-25(24)34-27-22(19-30)10-8-14-28-27/h3-4,7-14,17H,2,5-6,15-16,18-20H2,1H3,(H,29,31).
What are the key properties of 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide?
2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide has a molecular weight of 461.56 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(3-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 110070940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).