N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide

C21H33N3O7S — CID 54631599

IUPACN-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
SMILESCOCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C
InChIInChI=1S/C21H33N3O7S/c1-14-10-24(20(25)13-29-4)15(2)12-31-18-9-16(22-32(6,27)28)7-8-17(18)21(26)23(3)11-19(14)30-5/h7-9,14-15,19,22H,10-13H2,1-6H3/t14-,15-,19+/m1/s1
InChIKeyALCDIEWMKTXBKO-CLCXKQKWSA-N
MW471.58 g/mol
LogP1.04
Rot. Bonds5

About N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide

N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide (PubChem CID 54631599) has the molecular formula C21H33N3O7S and a molecular weight of 471.58 g/mol. Its IUPAC name is N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
PubChem CID54631599
Molecular FormulaC21H33N3O7S
Molecular Weight471.58 g/mol
Exact Mass471.20
IUPAC NameN-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
SMILESCOCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C
InChIInChI=1S/C21H33N3O7S/c1-14-10-24(20(25)13-29-4)15(2)12-31-18-9-16(22-32(6,27)28)7-8-17(18)21(26)23(3)11-19(14)30-5/h7-9,14-15,19,22H,10-13H2,1-6H3/t14-,15-,19+/m1/s1
InChIKeyALCDIEWMKTXBKO-CLCXKQKWSA-N
XLogP1.04
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide with MolForge

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Related Compounds

N-[(4R,7S,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
CID 54631600
N-[(4S,7S,8S)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
CID 54634580
N-[(4R,7R,8S)-5-(cyclopropanecarbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
CID 54637065
(4S,7S,8S)-15-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 54635239
(4S,7S,8S)-15-(methanesulfonamido)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
CID 54634512
N-[(4S,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide
CID 54633965
N-[(4R,7S,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide
CID 54633964
1-[(4R,7R,8S)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-3-propan-2-ylurea
CID 54633526
N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-5-methylsulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
CID 54632584
N-[(4S,7R,8R)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide
CID 54633060
2-methoxy-N-[(4S,7S,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide
CID 54634301
N-[(4R,7R,8S)-5-(2-cyclopropylacetyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]-2-methoxyacetamide
CID 54632698

Frequently Asked Questions

What is the IUPAC name of N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide?
The IUPAC name of N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide (CID 54631599) is N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide.
What is the SMILES notation for N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide?
The canonical SMILES for N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide is COCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@H]1C.
What is the InChIKey of N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide?
The InChIKey is ALCDIEWMKTXBKO-CLCXKQKWSA-N. The full InChI is InChI=1S/C21H33N3O7S/c1-14-10-24(20(25)13-29-4)15(2)12-31-18-9-16(22-32(6,27)28)7-8-17(18)21(26)23(3)11-19(14)30-5/h7-9,14-15,19,22H,10-13H2,1-6H3/t14-,15-,19+/m1/s1.
What are the key properties of N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide?
N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide has a molecular weight of 471.58 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R,7R,8R)-8-methoxy-5-(2-methoxyacetyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]methanesulfonamide is sourced from PubChem (CID 54631599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).