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

C29H33N5O3 — CID 56676656

IUPAC1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[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)cc3-2)C1
InChIInChI=1S/C29H33N5O3/c1-33-17-29(18-33)16-31-28(35)25-22-7-4-20-15-30-24(14-23(20)26(22)32-27(25)29)19-2-5-21(6-3-19)37-13-10-34-8-11-36-12-9-34/h2-3,5-6,14-15,32H,4,7-13,16-18H2,1H3,(H,31,35)
InChIKeyKHZSCWAZHGMNRI-UHFFFAOYSA-N
MW499.62 g/mol
LogP2.48
Rot. Bonds5

About 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[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[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one (PubChem CID 56676656) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[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[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
PubChem CID56676656
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[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)cc3-2)C1
InChIInChI=1S/C29H33N5O3/c1-33-17-29(18-33)16-31-28(35)25-22-7-4-20-15-30-24(14-23(20)26(22)32-27(25)29)19-2-5-21(6-3-19)37-13-10-34-8-11-36-12-9-34/h2-3,5-6,14-15,32H,4,7-13,16-18H2,1H3,(H,31,35)
InChIKeyKHZSCWAZHGMNRI-UHFFFAOYSA-N
XLogP2.48
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[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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Related Compounds

Pyrrolopyridine, 29
CID 16720207
2-[5-(2-Methoxyethoxy)pyridin-3-Yl]-8,9,10,11-Tetrahydro-7h-Pyrido[3',4':4,5]pyrrolo[2,3-F]isoquinolin-7-One
CID 25066416
4-[3-(2-Morpholin-4-ylethoxy)phenyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
CID 25066411
4-[5-(2-Morpholin-4-ylethoxy)-3-pyridinyl]-5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16)-hexaen-12-one
CID 25066412
4-[5-(2-Morpholin-4-ylethoxy)-3-pyridinyl]-5,13,18-triazatetracyclo[8.8.0.02,7.011,17]octadeca-1(10),2,4,6,8,11(17)-hexaen-12-one
CID 25066413
2-(3-Fluoro-4-methoxy-phenyl)-8,9,10,11-tetrahydro-3,8,11-triaza-benzo[a]fluoren-7-one
CID 25066617
4-(4-Methoxyphenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,3'-azetidine]-12-one
CID 42646445
4-(4-Methoxyphenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,1'-cyclopropane]-12-one
CID 56666414
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
4-(4-Methoxyphenyl)-1'-methylspiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one
CID 56676655
4-(4-Methoxyphenyl)spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
CID 56679977
4-[4-(2-Morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-14,1'-cyclopropane]-12-one
CID 56683315

Frequently Asked Questions

What is the IUPAC name of 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[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[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one (CID 56676656) is 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[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[5,13,17-triazatetracyclo[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[5,13,17-triazatetracyclo[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)cc3-2)C1.
What is the InChIKey of 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16)-pentaene-15,3'-azetidine]-12-one?
The InChIKey is KHZSCWAZHGMNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-33-17-29(18-33)16-31-28(35)25-22-7-4-20-15-30-24(14-23(20)26(22)32-27(25)29)19-2-5-21(6-3-19)37-13-10-34-8-11-36-12-9-34/h2-3,5-6,14-15,32H,4,7-13,16-18H2,1H3,(H,31,35).
What are the key properties of 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[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[5,13,17-triazatetracyclo[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 499.62 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-4-[4-(2-morpholin-4-ylethoxy)phenyl]spiro[5,13,17-triazatetracyclo[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 56676656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).