15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

C22H19N3O2 — CID 54512612

IUPAC15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
SMILESCOCCN(C)c1ccc2c(=O)n3c4ccccc4nc3c3cccc1c23
InChIInChI=1S/C22H19N3O2/c1-24(12-13-27-2)18-11-10-16-20-14(18)6-5-7-15(20)21-23-17-8-3-4-9-19(17)25(21)22(16)26/h3-11H,12-13H2,1-2H3
InChIKeyYKEYICVNQSCKKT-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.67
Rot. Bonds4

About 15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one

15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (PubChem CID 54512612) has the molecular formula C22H19N3O2 and a molecular weight of 357.41 g/mol. Its IUPAC name is 15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.

Molecular Properties

Compound Name15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
PubChem CID54512612
Molecular FormulaC22H19N3O2
Molecular Weight357.41 g/mol
Exact Mass357.15
IUPAC Name15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
SMILESCOCCN(C)c1ccc2c(=O)n3c4ccccc4nc3c3cccc1c23
InChIInChI=1S/C22H19N3O2/c1-24(12-13-27-2)18-11-10-16-20-14(18)6-5-7-15(20)21-23-17-8-3-4-9-19(17)25(21)22(16)26/h3-11H,12-13H2,1-2H3
InChIKeyYKEYICVNQSCKKT-UHFFFAOYSA-N
XLogP3.67
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one with MolForge

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Related Compounds

2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate
CID 21344353
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
17-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 141341157
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510
methane;propane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 157101386
15-(methylamino)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 4999170
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carbaldehyde
CID 88895903
17-(3-methoxypropyl)-3,10,17-triazahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2,4,6,8,12,14,19(23),20-nonaene-11,16,18-trione
CID 2901201
11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-17-carboxylic acid
CID 3467590
9-ethenylcarbazole;15-[2-hydroxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one;methane;2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 4-carbazol-9-yl-2-ethyl-2-methylpentanoate;2-[methyl-(11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)amino]ethyl 2-methylprop-2-enoate;2-methylprop-2-enoyl chloride
CID 160950208
9-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one
CID 140586831
17-(4-methylpiperazin-1-yl)-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 122371409

Frequently Asked Questions

What is the IUPAC name of 15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The IUPAC name of 15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one (CID 54512612) is 15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one.
What is the SMILES notation for 15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The canonical SMILES for 15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is COCCN(C)c1ccc2c(=O)n3c4ccccc4nc3c3cccc1c23.
What is the InChIKey of 15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
The InChIKey is YKEYICVNQSCKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2/c1-24(12-13-27-2)18-11-10-16-20-14(18)6-5-7-15(20)21-23-17-8-3-4-9-19(17)25(21)22(16)26/h3-11H,12-13H2,1-2H3.
What are the key properties of 15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one?
15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one has a molecular weight of 357.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[2-methoxyethyl(methyl)amino]-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one is sourced from PubChem (CID 54512612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).