N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C30H35N3O4 — CID 110072596

IUPACN-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESO=C(NC1CCOCC1)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2
InChIInChI=1S/C30H35N3O4/c34-30(32-27-9-13-35-14-10-27)25-7-8-29-26(20-25)19-23-4-3-5-24(18-23)21-33(12-15-36-16-17-37-29)22-28-6-1-2-11-31-28/h1-8,11,18,20,27H,9-10,12-17,19,21-22H2,(H,32,34)
InChIKeyULJUPOSSCOTAJV-UHFFFAOYSA-N
MW501.63 g/mol
LogP3.99
Rot. Bonds4

About N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 110072596) has the molecular formula C30H35N3O4 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide.

Molecular Properties

Compound NameN-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
PubChem CID110072596
Molecular FormulaC30H35N3O4
Molecular Weight501.63 g/mol
Exact Mass501.26
IUPAC NameN-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESO=C(NC1CCOCC1)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2
InChIInChI=1S/C30H35N3O4/c34-30(32-27-9-13-35-14-10-27)25-7-8-29-26(20-25)19-23-4-3-5-24(18-23)21-33(12-15-36-16-17-37-29)22-28-6-1-2-11-31-28/h1-8,11,18,20,27H,9-10,12-17,19,21-22H2,(H,32,34)
InChIKeyULJUPOSSCOTAJV-UHFFFAOYSA-N
XLogP3.99
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.63
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-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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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The IUPAC name of N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 110072596) is N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-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-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The canonical SMILES for N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is O=C(NC1CCOCC1)c1ccc2c(c1)Cc1cccc(c1)CN(Cc1ccccn1)CCOCCO2.
What is the InChIKey of N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
The InChIKey is ULJUPOSSCOTAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O4/c34-30(32-27-9-13-35-14-10-27)25-7-8-29-26(20-25)19-23-4-3-5-24(18-23)21-33(12-15-36-16-17-37-29)22-28-6-1-2-11-31-28/h1-8,11,18,20,27H,9-10,12-17,19,21-22H2,(H,32,34).
What are the key properties of N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide has a molecular weight of 501.63 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-yl)-15-(pyridin-2-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide is sourced from PubChem (CID 110072596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).