1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one

C28H32N6O3 — CID 56666416

IUPAC1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
SMILESCN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccc(OCCN5CCOCC5)cc4)nc3-2)C1
InChIInChI=1S/C28H32N6O3/c1-33-16-28(17-33)15-30-27(35)22-21-7-4-19-14-29-26(32-23(19)24(21)31-25(22)28)18-2-5-20(6-3-18)37-13-10-34-8-11-36-12-9-34/h2-3,5-6,14,31H,4,7-13,15-17H2,1H3,(H,30,35)
InChIKeyYAYDEGVHJWTXHD-UHFFFAOYSA-N
MW500.60 g/mol
LogP1.87
Rot. Bonds5

About 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one

1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one (PubChem CID 56666416) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one.

Molecular Properties

Compound Name1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
PubChem CID56666416
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
SMILESCN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccc(OCCN5CCOCC5)cc4)nc3-2)C1
InChIInChI=1S/C28H32N6O3/c1-33-16-28(17-33)15-30-27(35)22-21-7-4-19-14-29-26(32-23(19)24(21)31-25(22)28)18-2-5-20(6-3-18)37-13-10-34-8-11-36-12-9-34/h2-3,5-6,14,31H,4,7-13,15-17H2,1H3,(H,30,35)
InChIKeyYAYDEGVHJWTXHD-UHFFFAOYSA-N
XLogP1.87
TPSA95.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
The IUPAC name of 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one (CID 56666416) is 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one.
What is the SMILES notation for 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
The canonical SMILES for 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one is CN1CC2(CNC(=O)c3c2[nH]c2c3CCc3cnc(-c4ccc(OCCN5CCOCC5)cc4)nc3-2)C1.
What is the InChIKey of 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
The InChIKey is YAYDEGVHJWTXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-33-16-28(17-33)15-30-27(35)22-21-7-4-19-14-29-26(32-23(19)24(21)31-25(22)28)18-2-5-20(6-3-18)37-13-10-34-8-11-36-12-9-34/h2-3,5-6,14,31H,4,7-13,15-17H2,1H3,(H,30,35).
What are the key properties of 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one has a molecular weight of 500.60 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[3,5,13,17-tetrazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one is sourced from PubChem (CID 56666416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).