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

C22H28N4O3 — CID 110068022

IUPAC5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
SMILESO=C1NCCOCCOc2ccc(Nc3ccccn3)cc2CN2CCCC1C2
InChIInChI=1S/C22H28N4O3/c27-22-17-4-3-10-26(15-17)16-18-14-19(25-21-5-1-2-8-23-21)6-7-20(18)29-13-12-28-11-9-24-22/h1-2,5-8,14,17H,3-4,9-13,15-16H2,(H,23,25)(H,24,27)
InChIKeyVMADJMRWVCZDQR-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.56
Rot. Bonds2

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

5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one (PubChem CID 110068022) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one.

Molecular Properties

Compound Name5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
PubChem CID110068022
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
SMILESO=C1NCCOCCOc2ccc(Nc3ccccn3)cc2CN2CCCC1C2
InChIInChI=1S/C22H28N4O3/c27-22-17-4-3-10-26(15-17)16-18-14-19(25-21-5-1-2-8-23-21)6-7-20(18)29-13-12-28-11-9-24-22/h1-2,5-8,14,17H,3-4,9-13,15-16H2,(H,23,25)(H,24,27)
InChIKeyVMADJMRWVCZDQR-UHFFFAOYSA-N
XLogP2.56
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

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
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-[methyl(2-phenylethyl)amino]-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one
CID 110068025
19-(oxan-4-ylmethylamino)-12,15-dioxa-3,9-diazatricyclo[14.4.0.03,7]icosa-1(16),17,19-trien-8-one
CID 110067507
N-(4-piperazin-1-ylphenyl)pyridin-2-amine
CID 82513961
cyclohexyl-[(3R)-3-[5-(pyridin-2-ylamino)-2-pyridinyl]piperidin-1-yl]methanone
CID 95813574
N-[4-[(2S)-4-(2-phenylethenyl)morpholin-2-yl]phenyl]pyridin-2-amine
CID 175251032
1-N,4-N-dipyridin-2-ylbenzene-1,4-diamine
CID 139175237
N-[2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethyl]pyridin-2-amine
CID 139834918
(3S)-N-(2,3-dihydro-1-benzofuran-5-yl)-3-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxamide
CID 95788984
N-[[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 95139694
2,3-dihydro-1,4-benzodioxin-6-yl-[(2R)-2-[6-methyl-4-(pyridin-2-ylamino)-2-pyridinyl]morpholin-4-yl]methanone
CID 124952717

Frequently Asked Questions

What is the IUPAC name of 5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
The IUPAC name of 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) is 5-(pyridin-2-ylamino)-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-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
The canonical SMILES for 5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one is O=C1NCCOCCOc2ccc(Nc3ccccn3)cc2CN2CCCC1C2.
What is the InChIKey of 5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
The InChIKey is VMADJMRWVCZDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-22-17-4-3-10-26(15-17)16-18-14-19(25-21-5-1-2-8-23-21)6-7-20(18)29-13-12-28-11-9-24-22/h1-2,5-8,14,17H,3-4,9-13,15-16H2,(H,23,25)(H,24,27).
What are the key properties of 5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one?
5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one has a molecular weight of 396.49 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(pyridin-2-ylamino)-9,12-dioxa-1,15-diazatricyclo[15.3.1.03,8]henicosa-3(8),4,6-trien-16-one is sourced from PubChem (CID 110068022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).