(4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

C26H35N3O4 — CID 133078259

IUPAC(4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCOc1cc(C(=O)N2CCCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)ccn1
InChIInChI=1S/C26H35N3O4/c1-19(2)16-21-18-33-23-11-7-6-10-22(23)26(31)28(3)14-8-5-9-15-29(21)25(30)20-12-13-27-24(17-20)32-4/h6-7,10-13,17,19,21H,5,8-9,14-16,18H2,1-4H3/t21-/m0/s1
InChIKeyCSBYCKFUQCFCTM-NRFANRHFSA-N
MW453.58 g/mol
LogP4.28
Rot. Bonds4

About (4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one

(4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (PubChem CID 133078259) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is (4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.

Molecular Properties

Compound Name(4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
PubChem CID133078259
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name(4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
SMILESCOc1cc(C(=O)N2CCCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)ccn1
InChIInChI=1S/C26H35N3O4/c1-19(2)16-21-18-33-23-11-7-6-10-22(23)26(31)28(3)14-8-5-9-15-29(21)25(30)20-12-13-27-24(17-20)32-4/h6-7,10-13,17,19,21H,5,8-9,14-16,18H2,1-4H3/t21-/m0/s1
InChIKeyCSBYCKFUQCFCTM-NRFANRHFSA-N
XLogP4.28
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one with MolForge

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Related Compounds

(4S)-5-(2-methoxybenzoyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155990915
(4S)-10-methyl-4-(2-methylpropyl)-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079786
(4S)-11-methyl-5-(3-methylbutanoyl)-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one
CID 133077831
(4S)-5-(cyclopentanecarbonyl)-12-methyl-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078380
(4S)-5-[2-(3-methoxyphenoxy)acetyl]-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133078599
(4S)-5-(2-aminopyridine-4-carbonyl)-4-benzyl-12-methyl-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133078244
(4S)-5-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133077944
(4S)-5-[2-(4-chlorophenoxy)acetyl]-10-methyl-4-(2-methylpropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133077825
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(pyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 133079576
(4S)-4-benzyl-12-methyl-5-(4-methylbenzoyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133079660
(4S)-10-(2-methoxyethyl)-4-(2-methylpropyl)-5-(5-methylpyrazine-2-carbonyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-11-one
CID 155994573
(4S)-12-ethyl-5-(2-methoxyacetyl)-4-(2-methylpropyl)-2-oxa-5,12-diazabicyclo[12.4.0]octadeca-1(18),14,16-trien-13-one
CID 133077872

Frequently Asked Questions

What is the IUPAC name of (4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The IUPAC name of (4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one (CID 133078259) is (4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one.
What is the SMILES notation for (4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The canonical SMILES for (4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is COc1cc(C(=O)N2CCCCCN(C)C(=O)c3ccccc3OC[C@@H]2CC(C)C)ccn1.
What is the InChIKey of (4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
The InChIKey is CSBYCKFUQCFCTM-NRFANRHFSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-19(2)16-21-18-33-23-11-7-6-10-22(23)26(31)28(3)14-8-5-9-15-29(21)25(30)20-12-13-27-24(17-20)32-4/h6-7,10-13,17,19,21H,5,8-9,14-16,18H2,1-4H3/t21-/m0/s1.
What are the key properties of (4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one?
(4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one has a molecular weight of 453.58 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-(2-methoxypyridine-4-carbonyl)-11-methyl-4-(2-methylpropyl)-2-oxa-5,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-12-one is sourced from PubChem (CID 133078259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).