8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one

C28H29N5O4 — CID 146295991

IUPAC8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one
SMILESCOc1cc(CN2C(=O)N3CC(c4ccccc4)N=C3c3ncc(N4CCOCC4)cc32)cc(OC)c1
InChIInChI=1S/C28H29N5O4/c1-35-22-12-19(13-23(15-22)36-2)17-32-25-14-21(31-8-10-37-11-9-31)16-29-26(25)27-30-24(18-33(27)28(32)34)20-6-4-3-5-7-20/h3-7,12-16,24H,8-11,17-18H2,1-2H3
InChIKeyAZLQMQAUURBATP-UHFFFAOYSA-N
MW499.57 g/mol
LogP3.88
Rot. Bonds6

About 8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one

8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one (PubChem CID 146295991) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is 8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one.

Molecular Properties

Compound Name8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one
PubChem CID146295991
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC Name8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one
SMILESCOc1cc(CN2C(=O)N3CC(c4ccccc4)N=C3c3ncc(N4CCOCC4)cc32)cc(OC)c1
InChIInChI=1S/C28H29N5O4/c1-35-22-12-19(13-23(15-22)36-2)17-32-25-14-21(31-8-10-37-11-9-31)16-29-26(25)27-30-24(18-33(27)28(32)34)20-6-4-3-5-7-20/h3-7,12-16,24H,8-11,17-18H2,1-2H3
InChIKeyAZLQMQAUURBATP-UHFFFAOYSA-N
XLogP3.88
TPSA79.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one with MolForge

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Related Compounds

8-[(4-methoxyphenyl)methyl]-11-morpholin-4-yl-5-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one
CID 146296121
8-[(3,5-dimethoxyphenyl)methyl]-5-(2-methylpropyl)-11-morpholin-4-yl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one
CID 146296122
8-[(4-methoxyphenyl)methyl]-5-methyl-11-morpholin-4-yl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene-4,7-dione
CID 166705508
5-tert-butyl-8-ethyl-11-morpholin-4-yl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraene-4,7-dione
CID 167187020
N-[(3,5-dimethoxyphenyl)methyl]-1-(2-morpholin-4-yl-4-pyridinyl)methanamine
CID 38048783
3-[(3,5-dimethoxyphenyl)methylamino]-5-morpholin-4-ylpyridine-2-carbonitrile
CID 146296026
N-[(3,5-dimethoxyphenyl)methyl]-1-(2-morpholin-4-yl-3-pyridinyl)methanamine
CID 38051168
4-[1-[(4-methoxyphenyl)methyl]-2H-pyrido[3,2-d]pyrimidin-7-yl]morpholine
CID 162348657
4-[(3S,4S)-1-[(3,5-dimethoxyphenyl)methyl]-4-methylpyrrolidin-3-yl]morpholine
CID 124776966
2-(6-methoxy-3-pyridinyl)-5-morpholin-4-ylpyridin-3-amine
CID 59631416
1-(3-methoxyphenyl)-N-[(4-morpholin-4-ylpyrimidin-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 122318776
8-[(3,5-dimethoxyphenyl)methylamino]-2-morpholin-4-ylpyrano[2,3-c]pyridin-4-one
CID 134809845

Frequently Asked Questions

What is the IUPAC name of 8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one?
The IUPAC name of 8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one (CID 146295991) is 8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one.
What is the SMILES notation for 8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one?
The canonical SMILES for 8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one is COc1cc(CN2C(=O)N3CC(c4ccccc4)N=C3c3ncc(N4CCOCC4)cc32)cc(OC)c1.
What is the InChIKey of 8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one?
The InChIKey is AZLQMQAUURBATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O4/c1-35-22-12-19(13-23(15-22)36-2)17-32-25-14-21(31-8-10-37-11-9-31)16-29-26(25)27-30-24(18-33(27)28(32)34)20-6-4-3-5-7-20/h3-7,12-16,24H,8-11,17-18H2,1-2H3.
What are the key properties of 8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one?
8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one has a molecular weight of 499.57 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,5-dimethoxyphenyl)methyl]-11-morpholin-4-yl-4-phenyl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),2,10,12-tetraen-7-one is sourced from PubChem (CID 146295991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).