N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C28H36N4O2 — CID 155993756

IUPACN-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESCCCN1CCCCCOc2ccc(C(=O)NCCc3cnc[nH]3)cc2Cc2cccc(c2)C1
InChIInChI=1S/C28H36N4O2/c1-2-13-32-14-4-3-5-15-34-27-10-9-24(28(33)30-12-11-26-19-29-21-31-26)18-25(27)17-22-7-6-8-23(16-22)20-32/h6-10,16,18-19,21H,2-5,11-15,17,20H2,1H3,(H,29,31)(H,30,33)
InChIKeyJELLVUGEFDAXLX-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.75
Rot. Bonds6

About N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 155993756) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
PubChem CID155993756
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESCCCN1CCCCCOc2ccc(C(=O)NCCc3cnc[nH]3)cc2Cc2cccc(c2)C1
InChIInChI=1S/C28H36N4O2/c1-2-13-32-14-4-3-5-15-34-27-10-9-24(28(33)30-12-11-26-19-29-21-31-26)18-25(27)17-22-7-6-8-23(16-22)20-32/h6-10,16,18-19,21H,2-5,11-15,17,20H2,1H3,(H,29,31)(H,30,33)
InChIKeyJELLVUGEFDAXLX-UHFFFAOYSA-N
XLogP4.75
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide with MolForge

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Related Compounds

15-(cyclopropylmethyl)-N-[2-(1H-imidazol-5-yl)ethyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072552
N-(cyclopropylmethyl)-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993738
2-[(15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl)amino]propanoic acid
CID 110072755
N-[2-(4-fluorophenyl)-2-methylpropyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993743
N-[2-(4-fluorophenyl)ethyl]-15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072938
15-(cyclopropylmethyl)-N-(2-pyrrolidin-1-ylethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072536
N-(3-hydroxypropyl)-15-methyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072948
15-(cyclopropylmethyl)-N-(3-hydroxypropyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072557
15-methyl-N-[2-(1,2,6-trimethylindol-3-yl)ethyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072942
2-[[15-(cyclopropylmethyl)-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carbonyl]amino]-3-methylbutanoic acid
CID 110072729
N-[2-(4-fluorophenyl)ethyl]-15-(3-methylbutyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072400
15-(cyclopropylmethyl)-N-[3-(2-propan-2-ylimidazol-1-yl)propyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072564

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The IUPAC name of N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 155993756) is N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.
What is the SMILES notation for N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The canonical SMILES for N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is CCCN1CCCCCOc2ccc(C(=O)NCCc3cnc[nH]3)cc2Cc2cccc(c2)C1.
What is the InChIKey of N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The InChIKey is JELLVUGEFDAXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-2-13-32-14-4-3-5-15-34-27-10-9-24(28(33)30-12-11-26-19-29-21-31-26)18-25(27)17-22-7-6-8-23(16-22)20-32/h6-10,16,18-19,21H,2-5,11-15,17,20H2,1H3,(H,29,31)(H,30,33).
What are the key properties of N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-imidazol-5-yl)ethyl]-15-propyl-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 155993756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).