5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one

C18H19N5O3S — CID 148591592

IUPAC5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one
SMILESCCC1(n2ncc3c4cc[nH]c5ncc(c(=O)c32)c54)CN(S(=O)(=O)CC)C1
InChIInChI=1S/C18H19N5O3S/c1-3-18(9-22(10-18)27(25,26)4-2)23-15-12(8-21-23)11-5-6-19-17-14(11)13(7-20-17)16(15)24/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyNATBGLGOGQKENE-UHFFFAOYSA-N
MW385.45 g/mol
LogP1.63
Rot. Bonds4

About 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one

5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one (PubChem CID 148591592) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one.

Molecular Properties

Compound Name5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one
PubChem CID148591592
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one
SMILESCCC1(n2ncc3c4cc[nH]c5ncc(c(=O)c32)c54)CN(S(=O)(=O)CC)C1
InChIInChI=1S/C18H19N5O3S/c1-3-18(9-22(10-18)27(25,26)4-2)23-15-12(8-21-23)11-5-6-19-17-14(11)13(7-20-17)16(15)24/h5-8H,3-4,9-10H2,1-2H3,(H,19,20)
InChIKeyNATBGLGOGQKENE-UHFFFAOYSA-N
XLogP1.63
TPSA100.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 158486001
4-methyl-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one
CID 144831428
ethyl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;ethyl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-ethylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate;propan-2-yl 4-[1-(3-ethyl-1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 161425783
2-[1-ethylsulfonyl-3-[3-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]azetidin-3-yl]acetonitrile
CID 129237372
dihydroxy(oxo)phosphanium;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67017228
2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779
1'-ethylsulfonyl-5-hydroxyspiro[4-oxa-8,10-diaza-5-boratricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraene-3,4'-piperidine]
CID 156713759
2-[1-ethylsulfonyl-3-[4-[2-(methylamino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 167126037
4-(oxan-2-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2,5,8,10,13-hexaen-7-one
CID 136999456
5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)spiro[4,5,12-triazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-7,1'-cyclopropane]
CID 157299905
2-[1-butylsulfonyl-3-[4-(5-isocyano-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 140923815
2,2-dideuterio-2-[3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-1-(2,2,2-trideuterioethylsulfonyl)azetidin-3-yl]acetonitrile
CID 73297103

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one?
The IUPAC name of 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one (CID 148591592) is 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one.
What is the SMILES notation for 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one?
The canonical SMILES for 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one is CCC1(n2ncc3c4cc[nH]c5ncc(c(=O)c32)c54)CN(S(=O)(=O)CC)C1.
What is the InChIKey of 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one?
The InChIKey is NATBGLGOGQKENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-3-18(9-22(10-18)27(25,26)4-2)23-15-12(8-21-23)11-5-6-19-17-14(11)13(7-20-17)16(15)24/h5-8H,3-4,9-10H2,1-2H3,(H,19,20).
What are the key properties of 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one?
5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one has a molecular weight of 385.45 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethyl-1-ethylsulfonylazetidin-3-yl)-4,5,10,12-tetrazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,10,13-hexaen-7-one is sourced from PubChem (CID 148591592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).