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-tetraene-4-carboxamide

C17H22N4O3S — CID 1097656

IUPAC3-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-tetraene-4-carboxamide
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(N)=O)c(N)c23)CO1
InChIInChI=1S/C17H22N4O3S/c1-17(2)7-9-10(8-24-17)15(21-3-5-23-6-4-21)20-16-11(9)12(18)13(25-16)14(19)22/h3-8,18H2,1-2H3,(H2,19,22)
InChIKeyOENHJGNKKVJIFD-UHFFFAOYSA-N
MW362.46 g/mol
LogP1.67
Rot. Bonds2

About 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-tetraene-4-carboxamide

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-tetraene-4-carboxamide (PubChem CID 1097656) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is 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-tetraene-4-carboxamide.

Molecular Properties

Compound Name3-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-tetraene-4-carboxamide
PubChem CID1097656
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC Name3-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-tetraene-4-carboxamide
SMILESCC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(N)=O)c(N)c23)CO1
InChIInChI=1S/C17H22N4O3S/c1-17(2)7-9-10(8-24-17)15(21-3-5-23-6-4-21)20-16-11(9)12(18)13(25-16)14(19)22/h3-8,18H2,1-2H3,(H2,19,22)
InChIKeyOENHJGNKKVJIFD-UHFFFAOYSA-N
XLogP1.67
TPSA103.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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-tetraene-4-carboxamide with MolForge

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Related Compounds

1-Amino-5-(4-morpholinyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CID 630406
9-Amino-5-isopropyl-2,2-dimethyl-1,4-dihydro-2H,9H-3-oxa-7-thia-6,9,11-triaza-benzo[c]fluoren-8-one
CID 931282
Ethyl 1-amino-7-methyl-5-morpholino-6,7,8,9-tetrahydrothieno[2,3-c][2,7]naphthyridine-2-carboxylate
CID 1071980
2-Allyl-3,8,8-trimethyl-8,9-dihydro-2H,6H-7-oxa-11-thia-2,4,10-triaza-benzo[b]fluoren-1-one
CID 753338
1-Amino-5-morpholin-4-yl-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carbohydrazide
CID 948446
2,2-dimethyl-5-phenyl-10-thioxo-4,9,10,11-tetrahydro-1H-pyrano[4'',3'':4',5']pyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8(2H)-one
CID 1395543
1-Amino-5-(4-morpholinyl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxylic acid ethyl ester
CID 658121
2,2,10-Trimethyl-5-morpholin-4-yl-8-phenyl-1,4-dihydro-2H-3-oxa-7-thia-6,11-diaza-benzo[c]fluorene-9-carboxylic acid
CID 1831123
1-amino-N-(4-methoxyphenyl)-8,8-dimethyl-5-morpholino-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide
CID 1294912
1-amino-8,8-dimethyl-5-morpholino-N-phenyl-8,9-dihydro-6H-pyrano[4,3-d]thieno[2,3-b]pyridine-2-carboxamide
CID 3722012
1-amino-N,N-dibutyl-5-(morpholin-4-yl)-6,7,8,9-tetrahydrothieno[2,3-c]isoquinoline-2-carboxamide
CID 3785801
5-(4-Morpholinyl)-1,2,3,4-tetrahydro[1,2,3]triazino[4',5':4,5]thieno[2,3-c]isoquinolin-8-ol
CID 135454547

Frequently Asked Questions

What is the IUPAC name of 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-tetraene-4-carboxamide?
The IUPAC name of 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-tetraene-4-carboxamide (CID 1097656) is 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-tetraene-4-carboxamide.
What is the SMILES notation for 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-tetraene-4-carboxamide?
The canonical SMILES for 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-tetraene-4-carboxamide is CC1(C)Cc2c(c(N3CCOCC3)nc3sc(C(N)=O)c(N)c23)CO1.
What is the InChIKey of 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-tetraene-4-carboxamide?
The InChIKey is OENHJGNKKVJIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3S/c1-17(2)7-9-10(8-24-17)15(21-3-5-23-6-4-21)20-16-11(9)12(18)13(25-16)14(19)22/h3-8,18H2,1-2H3,(H2,19,22).
What are the key properties of 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-tetraene-4-carboxamide?
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-tetraene-4-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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-tetraene-4-carboxamide is sourced from PubChem (CID 1097656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).