N-(3-morpholin-4-ylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

C26H35N3O4 — CID 155995073

IUPACN-(3-morpholin-4-ylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2
InChIInChI=1S/C26H35N3O4/c30-26(28-7-2-9-29-10-13-32-14-11-29)23-5-6-25-24(19-23)18-21-3-1-4-22(17-21)20-27-8-12-31-15-16-33-25/h1,3-6,17,19,27H,2,7-16,18,20H2,(H,28,30)
InChIKeyPXAZYPFMSCMFPN-UHFFFAOYSA-N
MW453.58 g/mol
LogP2.23
Rot. Bonds5

About N-(3-morpholin-4-ylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide

N-(3-morpholin-4-ylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (PubChem CID 155995073) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
PubChem CID155995073
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC NameN-(3-morpholin-4-ylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
SMILESO=C(NCCCN1CCOCC1)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2
InChIInChI=1S/C26H35N3O4/c30-26(28-7-2-9-29-10-13-32-14-11-29)23-5-6-25-24(19-23)18-21-3-1-4-22(17-21)20-27-8-12-31-15-16-33-25/h1,3-6,17,19,27H,2,7-16,18,20H2,(H,28,30)
InChIKeyPXAZYPFMSCMFPN-UHFFFAOYSA-N
XLogP2.23
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(3-morpholin-4-ylpropyl)-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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Related Compounds

N-[2-(dimethylamino)ethyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155995066
N-(oxan-4-yl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155995085
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
16-oxo-N-[3-(1,2,4-triazol-1-yl)propyl]-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067657
N-[2-(dimethylamino)ethyl]-16-oxo-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110067651
3-hydroxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43236314
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
N-(2-methylpropyl)-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 110072593
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
15-(3-methylbutyl)-N-pentan-3-yl-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 110072891
15-(pyridin-2-ylmethyl)-N-(pyridin-4-ylmethyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide
CID 155993848
N-(1-methylpiperidin-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 110072597

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide (CID 155995073) is N-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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-(3-morpholin-4-ylpropyl)-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(NCCCN1CCOCC1)c1ccc2c(c1)Cc1cccc(c1)CNCCOCCO2.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-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 PXAZYPFMSCMFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4/c30-26(28-7-2-9-29-10-13-32-14-11-29)23-5-6-25-24(19-23)18-21-3-1-4-22(17-21)20-27-8-12-31-15-16-33-25/h1,3-6,17,19,27H,2,7-16,18,20H2,(H,28,30).
What are the key properties of N-(3-morpholin-4-ylpropyl)-9,12-dioxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxamide?
N-(3-morpholin-4-ylpropyl)-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 453.58 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-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 155995073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).