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

C26H33N5O4 — CID 146296122

IUPAC8-[(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
SMILESCOc1cc(CN2C(=O)N3C(=NCC3CC(C)C)c3ncc(N4CCOCC4)cc32)cc(OC)c1
InChIInChI=1S/C26H33N5O4/c1-17(2)9-20-15-28-25-24-23(12-19(14-27-24)29-5-7-35-8-6-29)30(26(32)31(20)25)16-18-10-21(33-3)13-22(11-18)34-4/h10-14,17,20H,5-9,15-16H2,1-4H3
InChIKeyCRPCOHCDYQTAHJ-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.55
Rot. Bonds7

About 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

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 (PubChem CID 146296122) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID146296122
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Name8-[(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
SMILESCOc1cc(CN2C(=O)N3C(=NCC3CC(C)C)c3ncc(N4CCOCC4)cc32)cc(OC)c1
InChIInChI=1S/C26H33N5O4/c1-17(2)9-20-15-28-25-24-23(12-19(14-27-24)29-5-7-35-8-6-29)30(26(32)31(20)25)16-18-10-21(33-3)13-22(11-18)34-4/h10-14,17,20H,5-9,15-16H2,1-4H3
InChIKeyCRPCOHCDYQTAHJ-UHFFFAOYSA-N
XLogP3.55
TPSA79.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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]-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
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
8-[(4-methoxyphenyl)methyl]-4-(2-methylpropyl)-11-morpholin-4-yl-6,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,10,12-pentaen-7-one
CID 146301230
4-[(4-methoxyphenyl)methyl]-11-morpholin-4-yl-4-propan-2-yl-3,6,8,13-tetrazatricyclo[7.4.0.02,6]trideca-1,8,10,12-tetraen-7-one
CID 175982571
3-[(3,5-dimethoxyphenyl)methylamino]-5-morpholin-4-ylpyridine-2-carbonitrile
CID 146296026
4-[1-[(4-methoxyphenyl)methyl]-2H-pyrido[3,2-d]pyrimidin-7-yl]morpholine
CID 162348657
4-[4-[5-(3,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]phenyl]morpholine
CID 53328488
(10R)-8-methyl-5-morpholin-4-yl-12-propan-2-yl-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-9-one
CID 167173318
N-[(3,5-dimethoxyphenyl)methyl]-1-(2-morpholin-4-yl-4-pyridinyl)methanamine
CID 38048783
ethyl (E)-3-(3,5-dimethoxyphenyl)-3-(7-morpholin-4-yl-1,5-naphthyridin-2-yl)prop-2-enoate
CID 118333024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(CN2C(=O)N3C(=NCC3CC(C)C)c3ncc(N4CCOCC4)cc32)cc(OC)c1.
What is the InChIKey of 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?
The InChIKey is CRPCOHCDYQTAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-17(2)9-20-15-28-25-24-23(12-19(14-27-24)29-5-7-35-8-6-29)30(26(32)31(20)25)16-18-10-21(33-3)13-22(11-18)34-4/h10-14,17,20H,5-9,15-16H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 479.58 g/mol, XLogP of 3.55, 7 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]-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 is sourced from PubChem (CID 146296122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).