(6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one

C23H29N3O3 — CID 171689053

IUPAC(6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one
SMILESCN1C(=O)COc2ccccc2CCCCO[C@@H]2CN(Cc3cccnc3)C[C@H]21
InChIInChI=1S/C23H29N3O3/c1-25-20-15-26(14-18-7-6-11-24-13-18)16-22(20)28-12-5-4-9-19-8-2-3-10-21(19)29-17-23(25)27/h2-3,6-8,10-11,13,20,22H,4-5,9,12,14-17H2,1H3/t20-,22-/m1/s1
InChIKeyXOHWSJQPOHJIIK-IFMALSPDSA-N
MW395.50 g/mol
LogP2.52
Rot. Bonds2

About (6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one

(6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one (PubChem CID 171689053) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is (6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one.

Molecular Properties

Compound Name(6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one
PubChem CID171689053
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name(6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one
SMILESCN1C(=O)COc2ccccc2CCCCO[C@@H]2CN(Cc3cccnc3)C[C@H]21
InChIInChI=1S/C23H29N3O3/c1-25-20-15-26(14-18-7-6-11-24-13-18)16-22(20)28-12-5-4-9-19-8-2-3-10-21(19)29-17-23(25)27/h2-3,6-8,10-11,13,20,22H,4-5,9,12,14-17H2,1H3/t20-,22-/m1/s1
InChIKeyXOHWSJQPOHJIIK-IFMALSPDSA-N
XLogP2.52
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one with MolForge

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Related Compounds

(6R,10R)-8-[(4-chlorophenyl)methyl]-5-methyl-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one
CID 171700657
(4aS,7aS)-6-[(3-methylimidazol-4-yl)methyl]-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine
CID 155877501
(4aS,9aS)-7-benzyl-4-(2-pyridin-3-ylethyl)-4a,5,6,8,9,9a-hexahydro-[1,4]oxazino[2,3-d]azepin-3-one
CID 134806513
6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 78150779
cyclohexyl-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]methanone
CID 110067150
(4aR,7aS)-6-(pyridin-3-ylmethyl)-4-pyrimidin-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 171693317
1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]propan-1-one
CID 110067136
1'-[1-methylsulfonyl-4-(pyridin-3-ylmethyl)-1,4-diazepane-6-carbonyl]spiro[2-oxa-5-azabicyclo[11.4.0]heptadeca-1(17),13,15-triene-7,4'-piperidine]-6-one
CID 133071167
5-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-carbonyl]-1H-pyridin-2-one
CID 110068802
2-pyridin-3-yl-1-[5-(pyridin-3-ylmethyl)spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,4'-piperidine]-1'-yl]ethanone
CID 110067131
(6R,11R)-5-methyl-10-(pyridine-2-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
CID 133066118
4-[3-oxo-3-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 134045157

Frequently Asked Questions

What is the IUPAC name of (6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one?
The IUPAC name of (6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one (CID 171689053) is (6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one.
What is the SMILES notation for (6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one?
The canonical SMILES for (6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one is CN1C(=O)COc2ccccc2CCCCO[C@@H]2CN(Cc3cccnc3)C[C@H]21.
What is the InChIKey of (6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one?
The InChIKey is XOHWSJQPOHJIIK-IFMALSPDSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-25-20-15-26(14-18-7-6-11-24-13-18)16-22(20)28-12-5-4-9-19-8-2-3-10-21(19)29-17-23(25)27/h2-3,6-8,10-11,13,20,22H,4-5,9,12,14-17H2,1H3/t20-,22-/m1/s1.
What are the key properties of (6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one?
(6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one has a molecular weight of 395.50 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,10R)-5-methyl-8-(pyridin-3-ylmethyl)-2,11-dioxa-5,8-diazatricyclo[14.4.0.06,10]icosa-1(20),16,18-trien-4-one is sourced from PubChem (CID 171689053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).