[3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone

C30H33N7O2 — CID 166810171

IUPAC[3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone
SMILESCN1CCN2c3ccc(-c4n[nH]c5cnc(-c6ccc(C(=O)N7CC(N(C)C)C7)cc6)cc45)cc3OCC2C1
InChIInChI=1S/C30H33N7O2/c1-34(2)22-16-36(17-22)30(38)20-6-4-19(5-7-20)25-13-24-26(14-31-25)32-33-29(24)21-8-9-27-28(12-21)39-18-23-15-35(3)10-11-37(23)27/h4-9,12-14,22-23H,10-11,15-18H2,1-3H3,(H,32,33)
InChIKeyCFIFDBRRZANOHE-UHFFFAOYSA-N
MW523.64 g/mol
LogP3.19
Rot. Bonds4

About [3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone

[3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone (PubChem CID 166810171) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is [3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone.

Molecular Properties

Compound Name[3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone
PubChem CID166810171
Molecular FormulaC30H33N7O2
Molecular Weight523.64 g/mol
Exact Mass523.27
IUPAC Name[3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone
SMILESCN1CCN2c3ccc(-c4n[nH]c5cnc(-c6ccc(C(=O)N7CC(N(C)C)C7)cc6)cc45)cc3OCC2C1
InChIInChI=1S/C30H33N7O2/c1-34(2)22-16-36(17-22)30(38)20-6-4-19(5-7-20)25-13-24-26(14-31-25)32-33-29(24)21-8-9-27-28(12-21)39-18-23-15-35(3)10-11-37(23)27/h4-9,12-14,22-23H,10-11,15-18H2,1-3H3,(H,32,33)
InChIKeyCFIFDBRRZANOHE-UHFFFAOYSA-N
XLogP3.19
TPSA80.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.64
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone with MolForge

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Related Compounds

3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5-pyrazin-2-yl-1H-indazole-6-carbonitrile
CID 166809798
(3-hydroxyazetidin-1-yl)-[4-[2-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]methanone
CID 166809828
3-[6-cyano-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indazol-5-yl]-2-fluorobenzamide
CID 166810179
N-[(4aS)-3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl]acetamide
CID 138516016
17-fluoro-5-(4-methylpiperazin-1-yl)-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516088
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[4-(12-fluoro-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-13-yl)phenyl]methanone
CID 46917908
7-(17-fluoro-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaen-5-yl)-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 172516203
18-fluoro-5-(4-methylpiperazin-1-yl)-7,13-dioxa-10,21,24,25-tetrazapentacyclo[18.5.2.12,6.014,19.023,26]octacosa-1(25),2(28),3,5,14(19),15,17,20,22,26-decaene
CID 172516178
[4-(4-chlorophenyl)phenyl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 126426652
17-fluoro-5-[5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516177
17-fluoro-5-[(1S,4S)-5-(oxetan-3-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7,11-dioxa-20,23,24-triazapentacyclo[17.5.2.12,6.013,18.022,25]heptacosa-1(24),2(27),3,5,13(18),14,16,19,21,25-decaene
CID 172516074
5-(2-fluoro-6-methoxyphenyl)-3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-indole-6-carbonitrile
CID 166810153

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone?
The IUPAC name of [3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone (CID 166810171) is [3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone.
What is the SMILES notation for [3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone?
The canonical SMILES for [3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone is CN1CCN2c3ccc(-c4n[nH]c5cnc(-c6ccc(C(=O)N7CC(N(C)C)C7)cc6)cc45)cc3OCC2C1.
What is the InChIKey of [3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone?
The InChIKey is CFIFDBRRZANOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-34(2)22-16-36(17-22)30(38)20-6-4-19(5-7-20)25-13-24-26(14-31-25)32-33-29(24)21-8-9-27-28(12-21)39-18-23-15-35(3)10-11-37(23)27/h4-9,12-14,22-23H,10-11,15-18H2,1-3H3,(H,32,33).
What are the key properties of [3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone?
[3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone has a molecular weight of 523.64 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)azetidin-1-yl]-[4-[3-(3-methyl-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazin-8-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methanone is sourced from PubChem (CID 166810171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).