N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide

C26H29N3O4S — CID 23735142

IUPACN-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide
SMILESCCC(=O)Nc1c(C(=O)c2ccccc2)sc2c(N3CCOCC3)nc3c(c12)COC(C)(C)C3
InChIInChI=1S/C26H29N3O4S/c1-4-19(30)28-21-20-17-15-33-26(2,3)14-18(17)27-25(29-10-12-32-13-11-29)23(20)34-24(21)22(31)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3,(H,28,30)
InChIKeyAVJCWTASKKYDMS-UHFFFAOYSA-N
MW479.60 g/mol
LogP4.56
Rot. Bonds5

About N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide

N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide (PubChem CID 23735142) has the molecular formula C26H29N3O4S and a molecular weight of 479.60 g/mol. Its IUPAC name is N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide.

Molecular Properties

Compound NameN-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide
PubChem CID23735142
Molecular FormulaC26H29N3O4S
Molecular Weight479.60 g/mol
Exact Mass479.19
IUPAC NameN-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide
SMILESCCC(=O)Nc1c(C(=O)c2ccccc2)sc2c(N3CCOCC3)nc3c(c12)COC(C)(C)C3
InChIInChI=1S/C26H29N3O4S/c1-4-19(30)28-21-20-17-15-33-26(2,3)14-18(17)27-25(29-10-12-32-13-11-29)23(20)34-24(21)22(31)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3,(H,28,30)
InChIKeyAVJCWTASKKYDMS-UHFFFAOYSA-N
XLogP4.56
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.60
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide with MolForge

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Related Compounds

(3-amino-12,12-dimethyl-8-morpholin-4-yl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
CID 1090721
(3-amino-7-chloro-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone
CID 171987358
(3-amino-7-bromo-12,12-dimethyl-11-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-(4-morpholin-4-ylphenyl)methanone
CID 171987470
(3-amino-12,12-dimethyl-8-morpholin-4-yl-5,11-dithia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone
CID 5152628
4,4-dimethyl-8-morpholin-4-yl-14-phenyl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),15-pentaen-13-one
CID 2946743
2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]-N-(2-nitrophenyl)acetamide
CID 3581790
5-(3-amino-12,12-dimethyl-8-morpholin-4-yl-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-N-phenylfuran-2-carboxamide
CID 5244454
7,7-dimethyl-2-morpholin-4-yl-5,8-dihydropyrano[4,3-b]pyridine-3-carboxamide
CID 1400490
N-(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)propanamide
CID 86618387
4,4-dimethyl-8-morpholin-4-yl-N-(2-phenylethyl)-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-amine
CID 1002006
ethyl 4-[[2-[(4,4-dimethyl-8-morpholin-4-yl-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17),13,15-hexaen-13-yl)sulfanyl]acetyl]amino]benzoate
CID 4287230
3-amino-12,12-dimethyl-8-morpholin-4-yl-N-(1,3-thiazol-2-yl)-11-oxa-5-thia-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene-4-carboxamide
CID 3791228

Frequently Asked Questions

What is the IUPAC name of N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide?
The IUPAC name of N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide (CID 23735142) is N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide.
What is the SMILES notation for N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide?
The canonical SMILES for N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide is CCC(=O)Nc1c(C(=O)c2ccccc2)sc2c(N3CCOCC3)nc3c(c12)COC(C)(C)C3.
What is the InChIKey of N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide?
The InChIKey is AVJCWTASKKYDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4S/c1-4-19(30)28-21-20-17-15-33-26(2,3)14-18(17)27-25(29-10-12-32-13-11-29)23(20)34-24(21)22(31)16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3,(H,28,30).
What are the key properties of N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide?
N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide has a molecular weight of 479.60 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzoyl-11,11-dimethyl-7-morpholin-4-yl-12-oxa-5-thia-8-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-3-yl)propanamide is sourced from PubChem (CID 23735142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).