5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one

C24H32N4O3 — CID 110075732

IUPAC5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
SMILESO=C1NCCOCCOc2ccc(NCCc3ccccn3)cc2CN2CCCC1C2
InChIInChI=1S/C24H32N4O3/c29-24-19-4-3-12-28(17-19)18-20-16-22(26-10-8-21-5-1-2-9-25-21)6-7-23(20)31-15-14-30-13-11-27-24/h1-2,5-7,9,16,19,26H,3-4,8,10-15,17-18H2,(H,27,29)
InChIKeyJHEBDKPKHJYPFL-UHFFFAOYSA-N
MW424.55 g/mol
LogP2.47
Rot. Bonds4

About 5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one

5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one (PubChem CID 110075732) has the molecular formula C24H32N4O3 and a molecular weight of 424.55 g/mol. Its IUPAC name is 5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one.

Molecular Properties

Compound Name5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
PubChem CID110075732
Molecular FormulaC24H32N4O3
Molecular Weight424.55 g/mol
Exact Mass424.25
IUPAC Name5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
SMILESO=C1NCCOCCOc2ccc(NCCc3ccccn3)cc2CN2CCCC1C2
InChIInChI=1S/C24H32N4O3/c29-24-19-4-3-12-28(17-19)18-20-16-22(26-10-8-21-5-1-2-9-25-21)6-7-23(20)31-15-14-30-13-11-27-24/h1-2,5-7,9,16,19,26H,3-4,8,10-15,17-18H2,(H,27,29)
InChIKeyJHEBDKPKHJYPFL-UHFFFAOYSA-N
XLogP2.47
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

5-[2-(4-fluorophenyl)ethylamino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110068024
5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110068022
2-piperidin-4-yl-N-(2-pyridin-2-ylethyl)pyridin-4-amine
CID 95825383
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 30261453
3-(4-acetyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl)-N-(2-pyridin-2-ylethyl)propanamide
CID 91921094
N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 125422349
3-(2-pyridin-2-ylethylamino)phenol
CID 15597531
3-(pyridin-2-ylmethylamino)piperidin-2-one
CID 62092104
[1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-yl]-pyridin-2-ylmethanone
CID 131945300
2-amino-5-(2-pyridin-2-ylethylamino)benzoic acid
CID 60989382
4-cyclobutyl-7-[[4-(pyridin-2-ylmethyl)piperazin-1-yl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine
CID 126463539
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
The IUPAC name of 5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one (CID 110075732) is 5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one.
What is the SMILES notation for 5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
The canonical SMILES for 5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one is O=C1NCCOCCOc2ccc(NCCc3ccccn3)cc2CN2CCCC1C2.
What is the InChIKey of 5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
The InChIKey is JHEBDKPKHJYPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3/c29-24-19-4-3-12-28(17-19)18-20-16-22(26-10-8-21-5-1-2-9-25-21)6-7-23(20)31-15-14-30-13-11-27-24/h1-2,5-7,9,16,19,26H,3-4,8,10-15,17-18H2,(H,27,29).
What are the key properties of 5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one has a molecular weight of 424.55 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-pyridin-2-ylethylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one is sourced from PubChem (CID 110075732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).