[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone

C16H25N5O — CID 110124580

IUPAC[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
SMILESCN(C)c1ncc(C(=O)N2CC[C@H]3NCCCC[C@H]3C2)cn1
InChIInChI=1S/C16H25N5O/c1-20(2)16-18-9-13(10-19-16)15(22)21-8-6-14-12(11-21)5-3-4-7-17-14/h9-10,12,14,17H,3-8,11H2,1-2H3/t12-,14+/m0/s1
InChIKeyNCMXLDOJJZBAKV-GXTWGEPZSA-N
MW303.41 g/mol
LogP1.15
Rot. Bonds2

About [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone

[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone (PubChem CID 110124580) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
PubChem CID110124580
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
SMILESCN(C)c1ncc(C(=O)N2CC[C@H]3NCCCC[C@H]3C2)cn1
InChIInChI=1S/C16H25N5O/c1-20(2)16-18-9-13(10-19-16)15(22)21-8-6-14-12(11-21)5-3-4-7-17-14/h9-10,12,14,17H,3-8,11H2,1-2H3/t12-,14+/m0/s1
InChIKeyNCMXLDOJJZBAKV-GXTWGEPZSA-N
XLogP1.15
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone with MolForge

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Related Compounds

[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-(6-methyl-3-pyridinyl)methanone
CID 110124578
(3,5-dimethylphenyl)-(3-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 60979101
(6-methyl-3-pyridinyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;dihydrochloride
CID 119999664
(5-hydroxy-3-pyridinyl)-(3-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63851017
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 146042324
(2S)-4-[2-(dimethylamino)pyrimidine-5-carbonyl]-1-propan-2-ylpiperazine-2-carboxamide
CID 95811305
[(3aR,6aS)-5-phenoxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone
CID 110134846
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
CID 55037357
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(1-methylpyrazol-4-yl)methanone
CID 51220232
(4-methyl-1,3-thiazol-5-yl)-(3-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 54885904
1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone
CID 146042425
[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-(4-methylphenyl)methanone
CID 102679912

Frequently Asked Questions

What is the IUPAC name of [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone?
The IUPAC name of [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone (CID 110124580) is [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone?
The canonical SMILES for [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone is CN(C)c1ncc(C(=O)N2CC[C@H]3NCCCC[C@H]3C2)cn1.
What is the InChIKey of [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone?
The InChIKey is NCMXLDOJJZBAKV-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H25N5O/c1-20(2)16-18-9-13(10-19-16)15(22)21-8-6-14-12(11-21)5-3-4-7-17-14/h9-10,12,14,17H,3-8,11H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone?
[(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone has a molecular weight of 303.41 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aS,9aR)-1,2,3,4,5,5a,6,8,9,9a-decahydropyrido[4,3-b]azepin-7-yl]-[2-(dimethylamino)pyrimidin-5-yl]methanone is sourced from PubChem (CID 110124580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).