3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile

C62H58N10O4 — CID 160570802

IUPAC3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile
SMILESCC1CN(C(=O)C(C(C)C)n2ccc3c2C(=O)C2=CCc4nccc-3c42)C1.Cc1cnc2c3c1-c1ccn(C(CC#N)C4CCCC4)c1CC3=CC2.N#CC1CN(C(=O)n2ccc3c2C(=O)C2=CCc4nccc-3c42)C1
InChIInChI=1S/C22H23N3O2.C22H23N3.C18H12N4O2/c1-12(2)19(22(27)24-10-13(3)11-24)25-9-7-15-14-6-8-23-17-5-4-16(18(14)17)21(26)20(15)25;1-14-13-24-18-7-6-16-12-20-17(21(14)22(16)18)9-11-25(20)19(8-10-23)15-4-2-3-5-15;19-7-10-8-21(9-10)18(24)22-6-4-12-11-3-5-20-14-2-1-13(15(11)14)17(23)16(12)22/h4,6-9,12-13,19H,5,10-11H2,1-3H3;6,9,11,13,15,19H,2-5,7-8,12H2,1H3;1,3-6,10H,2,8-9H2
InChIKeyRANGYCXBTPZOON-UHFFFAOYSA-N
MW1007.21 g/mol
LogP10.47
Rot. Bonds6

About 3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile

3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile (PubChem CID 160570802) has the molecular formula C62H58N10O4 and a molecular weight of 1007.21 g/mol. Its IUPAC name is 3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile.

Molecular Properties

Compound Name3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile
PubChem CID160570802
Molecular FormulaC62H58N10O4
Molecular Weight1007.21 g/mol
Exact Mass1006.46
IUPAC Name3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile
SMILESCC1CN(C(=O)C(C(C)C)n2ccc3c2C(=O)C2=CCc4nccc-3c42)C1.Cc1cnc2c3c1-c1ccn(C(CC#N)C4CCCC4)c1CC3=CC2.N#CC1CN(C(=O)n2ccc3c2C(=O)C2=CCc4nccc-3c42)C1
InChIInChI=1S/C22H23N3O2.C22H23N3.C18H12N4O2/c1-12(2)19(22(27)24-10-13(3)11-24)25-9-7-15-14-6-8-23-17-5-4-16(18(14)17)21(26)20(15)25;1-14-13-24-18-7-6-16-12-20-17(21(14)22(16)18)9-11-25(20)19(8-10-23)15-4-2-3-5-15;19-7-10-8-21(9-10)18(24)22-6-4-12-11-3-5-20-14-2-1-13(15(11)14)17(23)16(12)22/h4,6-9,12-13,19H,5,10-11H2,1-3H3;6,9,11,13,15,19H,2-5,7-8,12H2,1H3;1,3-6,10H,2,8-9H2
InChIKeyRANGYCXBTPZOON-UHFFFAOYSA-N
XLogP10.47
TPSA175.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.21
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile?
The IUPAC name of 3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile (CID 160570802) is 3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile.
What is the SMILES notation for 3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile?
The canonical SMILES for 3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile is CC1CN(C(=O)C(C(C)C)n2ccc3c2C(=O)C2=CCc4nccc-3c42)C1.Cc1cnc2c3c1-c1ccn(C(CC#N)C4CCCC4)c1CC3=CC2.N#CC1CN(C(=O)n2ccc3c2C(=O)C2=CCc4nccc-3c42)C1.
What is the InChIKey of 3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile?
The InChIKey is RANGYCXBTPZOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2.C22H23N3.C18H12N4O2/c1-12(2)19(22(27)24-10-13(3)11-24)25-9-7-15-14-6-8-23-17-5-4-16(18(14)17)21(26)20(15)25;1-14-13-24-18-7-6-16-12-20-17(21(14)22(16)18)9-11-25(20)19(8-10-23)15-4-2-3-5-15;19-7-10-8-21(9-10)18(24)22-6-4-12-11-3-5-20-14-2-1-13(15(11)14)17(23)16(12)22/h4,6-9,12-13,19H,5,10-11H2,1-3H3;6,9,11,13,15,19H,2-5,7-8,12H2,1H3;1,3-6,10H,2,8-9H2.
What are the key properties of 3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile?
3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile has a molecular weight of 1007.21 g/mol, XLogP of 10.47, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopentyl-3-(14-methyl-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-5-yl)propanenitrile;5-[3-methyl-1-(3-methylazetidin-1-yl)-1-oxobutan-2-yl]-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaen-7-one;1-(7-oxo-5,12-diazatetracyclo[6.6.1.02,6.011,15]pentadeca-1(15),2(6),3,8,11,13-hexaene-5-carbonyl)azetidine-3-carbonitrile is sourced from PubChem (CID 160570802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).